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8.78k
ALEX_PBE
agm003488326
Cd(InAg3)2
data_[Cd2In4Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.9942] _cell_length_b [8.9942] _cell_length_c [4.2848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Cd(InAg3)2] _chemical_formula_sum '[Cd2 In4 Ag12]' _cell_volume [346.6197] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.5000 1 In In1 4 0.1776 0.1776 0.0000 1 Ag Ag2 8 0.0037 0.3358 0.5000 1 Ag Ag3 4 0.1602 0.8398 0.0000 1 ]
ALEX_PBE
agm003319499
La2Pr2Er7
data_[La4Pr4Er14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4125] _cell_length_b [11.6638] _cell_length_c [6.1049] _cell_angle_alpha [90.0000] _cell_angle_beta [114.0099] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pr2Er7] _chemical_formula_sum '[La4 Pr4 Er14]' _cell_volume [742.3325] _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 0.2084 0.5000 1 Pr Pr1 4 0.1012 0.5000 0.8150 1 Er Er2 8 0.1724 0.2371 0.1733 1 Er Er3 4 0.2367 0.0000 0.5759 1 Er Er4 2 0.0000 0.0000 0.0000 1 ]
OQMD
744305
Sc2BeIr
data_[Sc8Be4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2969] _cell_length_b [6.2969] _cell_length_c [6.2969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sc2BeIr] _chemical_formula_sum '[Sc8 Be4 Ir4]' _cell_volume [249.6823] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004734605
TbCe4Ho3Te8
data_[Tb3Ce12Ho9Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7569] _cell_length_b [8.7569] _cell_length_c [22.0393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbCe4Ho3Te8] _chemical_formula_sum '[Tb3 Ce12 Ho9 Te24]' _cell_volume [1463.6168] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 -0.0000 -0.0000 0.0000 1 Ce Ce1 9 0.0000 0.5000 0.5000 1 Ce Ce2 3 -0.0000 -0.0000 0.5000 1 Ho Ho3 9 0.0000 0.5000 0.0000 1 Te Te4 18 0.0015 0.5008 0.2540 1 Te Te5 6 0.0000 0.0000 0.2544 1 ]
OQMD
505361
BeAg2Hg
data_[Be4Ag8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3386] _cell_length_b [6.3386] _cell_length_c [6.3386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeAg2Hg] _chemical_formula_sum '[Be4 Ag8 Hg4]' _cell_volume [254.6757] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
OQMD
866670
BaPmNp
data_[Ba4Pm4Np4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pm 1.1300 1.8500 1.1100 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6653] _cell_length_b [7.6653] _cell_length_c [7.6653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaPmNp] _chemical_formula_sum '[Ba4 Pm4 Np4]' _cell_volume [450.3834] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.2500 0.2500 0.2500 1 Np Np2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003073309
Hf3InH
data_[Hf12In4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7920] _cell_length_b [10.4456] _cell_length_c [6.1735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Hf3InH] _chemical_formula_sum '[Hf12 In4 H4]' _cell_volume [373.5046] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2494 0.2348 0.7500 1 Hf Hf1 4 0.0000 0.5000 0.0000 1 In In2 4 0.0000 0.0184 0.2500 1 H H3 4 0.0000 0.3757 0.7500 1 ]
OQMD
1647296
Er2SiNi
data_[Er4Si2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.0956] _cell_length_b [5.5508] _cell_length_c [7.2374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Er2SiNi] _chemical_formula_sum '[Er4 Si2 Ni2]' _cell_volume [164.5342] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.3827 0.8202 1 Er Er1 2 0.5000 0.1097 0.1781 1 Si Si2 2 0.5000 0.3708 0.5348 1 Ni Ni3 2 0.0000 0.1290 0.4669 1 ]
ALEX_PBE
agm004781464
Ho2PaTcC4
data_[Ho8Pa4Tc4C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4426] _cell_length_b [11.8000] _cell_length_c [12.0762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho2PaTcC4] _chemical_formula_sum '[Ho8 Pa4 Tc4 C16]' _cell_volume [490.5639] _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 8 0.0000 0.3695 0.0414 1 Pa Pa1 4 0.0000 0.0939 0.2500 1 Tc Tc2 4 0.0000 0.1651 0.7500 1 C C3 8 0.0000 0.2727 0.6340 1 C C4 4 0.0000 0.0000 0.0000 1 C C5 4 0.0000 0.4390 0.2500 1 ]
OQMD
1725408
Sm2MgMoO6
data_[Sm4Mg2Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.4691] _cell_length_b [5.4691] _cell_length_c [7.9283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Sm2MgMoO6] _chemical_formula_sum '[Sm4 Mg2 Mo2 O12]' _cell_volume [237.1473] _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 0.0000 0.5000 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 O O3 8 0.1758 0.6775 0.0000 1 O O4 4 0.0000 0.0000 0.2535 1 ]
ALEX_PBE
agm003358322
Zr3(GaPd4)2
data_[Zr9Ga6Pd24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3151] _cell_length_b [5.3151] _cell_length_c [28.5408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zr3(GaPd4)2] _chemical_formula_sum '[Zr9 Ga6 Pd24]' _cell_volume [698.2625] _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 [ Zr Zr0 6 0.0000 0.0000 0.1908 1 Zr Zr1 3 0.0000 0.0000 0.0000 1 Ga Ga2 6 0.0000 0.0000 0.3686 1 Pd Pd3 18 0.0035 0.5017 0.7718 1 Pd Pd4 6 0.0000 0.0000 0.2845 1 ]
ALEX_SCAN
agm004251934
BaCu2Rh
data_[Ba1Cu2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1349] _cell_length_b [4.1349] _cell_length_c [4.2001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCu2Rh] _chemical_formula_sum '[Ba1 Cu2 Rh1]' _cell_volume [71.8095] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
MP
mp-2493
CeN
data_[Ce4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.0513] _cell_length_b [5.0513] _cell_length_c [5.0513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeN] _chemical_formula_sum '[Ce4 N4]' _cell_volume [128.8902] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
OQMD
1259181
TmMgAuO3
data_[Tm4Mg4Au4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1198] _cell_length_b [15.0804] _cell_length_c [6.5198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmMgAuO3] _chemical_formula_sum '[Tm4 Mg4 Au4 O12]' _cell_volume [306.7391] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.5000 0.0000 1 Mg Mg1 4 0.0000 0.1601 0.7500 1 Au Au2 4 0.0000 0.1795 0.2500 1 O O3 8 0.0000 0.3552 0.0413 1 O O4 4 0.0000 0.0092 0.7500 1 ]
ALEX_PBE
agm005952376
Rb3UBr8
data_[Rb3U1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.7695] _cell_length_b [7.7695] _cell_length_c [7.7695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3UBr8] _chemical_formula_sum '[Rb3 U1 Br8]' _cell_volume [469.0088] _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 3 0.0000 0.5000 0.5000 1 U U1 1 0.0000 0.0000 0.0000 1 Br Br2 8 0.2167 0.2167 0.2167 1 ]
ALEX_PBE
agm003988163
BaRhW2
data_[Ba2Rh2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4795] _cell_length_b [10.3341] _cell_length_c [2.8504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaRhW2] _chemical_formula_sum '[Ba2 Rh2 W4]' _cell_volume [161.4088] _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 Rh Rh1 2 0.0000 0.5000 0.0000 1 W W2 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm003721273
CaAc3In
data_[Ca2Ac6In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [17.5562] _cell_length_b [5.8887] _cell_length_c [3.9906] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6154] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CaAc3In] _chemical_formula_sum '[Ca2 Ac6 In2]' _cell_volume [402.6038] _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 0.2015 0.0000 0.2967 1 Ac Ac1 2 0.1254 0.5000 0.7167 1 Ac Ac2 2 0.3983 0.0000 0.0040 1 Ac Ac3 2 0.4980 0.5000 0.6096 1 In In4 2 0.3017 0.5000 0.3808 1 ]
ALEX_PBE
agm003446115
Cd(SbO2)2
data_[Cd2Sb4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8924] _cell_length_b [5.6353] _cell_length_c [8.4255] _cell_angle_alpha [90.0000] _cell_angle_beta [102.6646] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Cd(SbO2)2] _chemical_formula_sum '[Cd2 Sb4 O8]' _cell_volume [272.9643] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.4330 0.2500 0.3113 1 Sb Sb1 2 0.1799 0.2500 0.6676 1 Sb Sb2 2 0.2107 0.7500 0.9676 1 O O3 4 0.3216 0.5159 0.8132 1 O O4 2 0.1218 0.2500 0.1183 1 O O5 2 0.4442 0.2500 0.5667 1 ]
ALEX_PBE
agm002757138
HfWBr2
data_[Hf3W3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1709] _cell_length_b [3.1709] _cell_length_c [27.5923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfWBr2] _chemical_formula_sum '[Hf3 W3 Br6]' _cell_volume [240.2559] _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 [ Hf Hf0 3 -0.0000 -0.0000 0.5000 1 W W1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.0924 1 ]
ALEX_PBE
agm001416962
HI
data_[H2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.6421] _cell_length_b [7.1606] _cell_length_c [4.7610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [HI] _chemical_formula_sum '[H2 I2]' _cell_volume [124.1638] _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 [ H H0 2 0.0000 0.0000 0.6215 1 I I1 2 0.0000 0.5000 0.2470 1 ]
ALEX_PBE
agm004880663
BaHo(TcO4)2
data_[Ba1Ho1Tc2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9178] _cell_length_b [5.9178] _cell_length_c [7.5816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaHo(TcO4)2] _chemical_formula_sum '[Ba1 Ho1 Tc2 O8]' _cell_volume [229.9356] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 Tc Tc2 2 0.3333 0.6667 0.7692 1 O O3 6 0.1640 0.3281 0.6946 1 O O4 2 0.3333 0.6667 0.0037 1 ]
ALEX_PBE
agm001313762
PuMgInRu
data_[Pu4Mg4In4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8551] _cell_length_b [6.8551] _cell_length_c [6.8551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuMgInRu] _chemical_formula_sum '[Pu4 Mg4 In4 Ru4]' _cell_volume [322.1411] _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 [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003574253
K3SeF6
data_[K12Se4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [12.0004] _cell_length_b [9.4859] _cell_length_c [6.8106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [K3SeF6] _chemical_formula_sum '[K12 Se4 F24]' _cell_volume [775.2906] _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 0.2239 0.1492 0.9398 1 K K1 4 0.0000 0.4877 0.8711 1 Se Se2 4 0.0000 0.1296 0.5706 1 F F3 8 0.0992 0.2812 0.6421 1 F F4 8 0.1792 0.4163 0.1002 1 F F5 4 0.0000 0.0929 0.8582 1 F F6 4 0.0000 0.2055 0.3214 1 ]
OQMD
893518
PmHgIr
data_[Pm4Hg4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7210] _cell_length_b [6.7210] _cell_length_c [6.7210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmHgIr] _chemical_formula_sum '[Pm4 Hg4 Ir4]' _cell_volume [303.5968] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004788946
CsAc(CN2)2
data_[Cs2Ac2C4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [5.7558] _cell_length_b [6.7784] _cell_length_c [7.8693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [CsAc(CN2)2] _chemical_formula_sum '[Cs2 Ac2 C4 N8]' _cell_volume [307.0184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Ac Ac1 2 0.0000 0.0000 0.5000 1 C C2 4 0.0000 0.5000 0.2001 1 N N3 8 0.1732 0.3909 0.8001 1 ]
ALEX_PBE
agm003734566
AcLa4Y
data_[Ac2La8Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4733] _cell_length_b [7.5089] _cell_length_c [9.2110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcLa4Y] _chemical_formula_sum '[Ac2 La8 Y2]' _cell_volume [447.7117] _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 0.3321 0.0024 0.6708 1 Ac Ac1 2 0.1670 0.2500 0.3317 1 La La2 2 0.1692 0.7500 0.3299 1 La La3 2 0.4978 0.7500 0.0014 1 Y Y4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005590519
Tb3Nd2Ho
data_[Tb12Nd8Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.4068] _cell_length_b [3.5111] _cell_length_c [10.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4330] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Nd2Ho] _chemical_formula_sum '[Tb12 Nd8 Ho4]' _cell_volume [802.6915] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0590 0.5000 0.9446 1 Tb Tb1 4 0.0699 0.0000 0.2678 1 Tb Tb2 4 0.1949 0.5000 0.2167 1 Nd Nd3 4 0.0690 0.0000 0.6352 1 Nd Nd4 4 0.1913 0.5000 0.8697 1 Ho Ho5 4 0.1894 0.5000 0.5367 1 ]
ALEX_PBE
agm003639413
Zr5Zn4Ru
data_[Zr5Zn4Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3343] _cell_length_b [3.3343] _cell_length_c [16.5988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr5Zn4Ru] _chemical_formula_sum '[Zr5 Zn4 Ru1]' _cell_volume [184.5419] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.5000 0.5000 0.0962 1 Zr Zr1 2 0.5000 0.5000 0.2986 1 Zr Zr2 1 0.5000 0.5000 0.5000 1 Zn Zn3 2 0.0000 0.0000 0.1986 1 Zn Zn4 2 0.0000 0.0000 0.3997 1 Ru Ru5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004702088
Na3HoU3N8
data_[Na9Ho3U9N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9719] _cell_length_b [6.9719] _cell_length_c [17.0756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3HoU3N8] _chemical_formula_sum '[Na9 Ho3 U9 N24]' _cell_volume [718.7996] _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 9 0.0000 0.5000 0.5000 1 Ho Ho1 3 -0.0000 -0.0000 0.0000 1 U U2 9 0.0000 0.5000 0.0000 1 N N3 18 0.0230 0.5115 0.2770 1 N N4 6 0.0000 0.0000 0.2704 1 ]
ALEX_PBE
agm005636952
Dy2Ga3Ni
data_[Dy4Ga6Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2125] _cell_length_b [4.3578] _cell_length_c [7.1051] _cell_angle_alpha [90.0000] _cell_angle_beta [132.8848] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Dy2Ga3Ni] _chemical_formula_sum '[Dy4 Ga6 Ni2]' _cell_volume [231.6881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0395 0.5000 0.2910 1 Dy Dy1 2 0.4530 0.0000 0.7028 1 Ga Ga2 2 0.1635 0.0000 0.0924 1 Ga Ga3 2 0.3239 0.5000 0.8778 1 Ga Ga4 2 0.3519 0.5000 0.3159 1 Ni Ni5 2 0.1683 0.0000 0.7201 1 ]
OQMD
396396
Mg2NpRe
data_[Mg8Np4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Np 1.3600 1.7500 1.0000 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6627] _cell_length_b [6.6627] _cell_length_c [6.6627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2NpRe] _chemical_formula_sum '[Mg8 Np4 Re4]' _cell_volume [295.7744] _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 8 0.2500 0.2500 0.2500 1 Np Np1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-35522
Ag2Sb
data_[Ag2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0981] _cell_length_b [4.0981] _cell_length_c [3.9598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ag2Sb] _chemical_formula_sum '[Ag2 Sb1]' _cell_volume [66.5024] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005511469
HgMo2
data_[Hg4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8093] _cell_length_b [4.2563] _cell_length_c [8.6143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HgMo2] _chemical_formula_sum '[Hg4 Mo8]' _cell_volume [212.9998] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.1280 0.7500 0.4159 1 Mo Mo1 4 0.0720 0.7500 0.7898 1 Mo Mo2 4 0.1281 0.7500 0.0862 1 ]
ALEX_PBE
agm005709654
NdY2Rh3
data_[Nd1Y2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9123] _cell_length_b [4.9123] _cell_length_c [6.0136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NdY2Rh3] _chemical_formula_sum '[Nd1 Y2 Rh3]' _cell_volume [125.6709] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Y Y1 2 0.3333 0.6667 0.6637 1 Rh Rh2 2 0.3333 0.6667 0.1734 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003479697
Dy2ScZn5
data_[Dy4Sc2Zn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7150] _cell_length_b [4.7150] _cell_length_c [13.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy2ScZn5] _chemical_formula_sum '[Dy4 Sc2 Zn10]' _cell_volume [309.7694] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.2645 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Zn Zn2 8 0.0000 0.5000 0.1089 1 Zn Zn3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003634828
HgIO2
data_[Hg2I2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0575] _cell_length_b [7.2456] _cell_length_c [3.5500] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HgIO2] _chemical_formula_sum '[Hg2 I2 O4]' _cell_volume [179.9499] _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 [ Hg Hg0 2 0.0000 0.0000 0.0000 1 I I1 2 0.0000 0.5000 0.5000 1 O O2 4 0.2042 0.0000 0.4823 1 ]
ALEX_PBE
agm005170978
LaZn5AgAu2
data_[La1Zn5Ag1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9576] _cell_length_b [4.9576] _cell_length_c [7.5961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaZn5AgAu2] _chemical_formula_sum '[La1 Zn5 Ag1 Au2]' _cell_volume [186.6991] _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 Zn Zn1 4 0.0000 0.5000 0.2037 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Ag Ag3 1 0.0000 0.0000 0.0000 1 Au Au4 2 0.5000 0.5000 0.1791 1 ]
ALEX_PBE
agm003734572
La4YEr
data_[La8Y2Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4962] _cell_length_b [6.0483] _cell_length_c [7.1395] _cell_angle_alpha [90.0000] _cell_angle_beta [121.9337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La4YEr] _chemical_formula_sum '[La8 Y2 Er2]' _cell_volume [421.2979] _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 0.1596 0.5000 0.5099 1 La La1 4 0.1705 0.5000 0.0270 1 Y Y2 2 0.0000 0.0000 0.0000 1 Er Er3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005677111
TbYH
data_[Tb1Y1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7710] _cell_length_b [3.7710] _cell_length_c [5.4628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TbYH] _chemical_formula_sum '[Tb1 Y1 H1]' _cell_volume [67.2760] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.6667 0.3333 0.0000 1 Y Y1 1 0.3333 0.6667 0.5000 1 H H2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001373803
CePaIrAu
data_[Ce4Pa4Ir4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1019] _cell_length_b [7.1019] _cell_length_c [7.1019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePaIrAu] _chemical_formula_sum '[Ce4 Pa4 Ir4 Au4]' _cell_volume [358.2024] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1717332
MgV2MoO6
data_[Mg4V8Mo4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7137] _cell_length_b [7.7137] _cell_length_c [7.7137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgV2MoO6] _chemical_formula_sum '[Mg4 V8 Mo4 O24]' _cell_volume [458.9717] _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 V V1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2531 1 ]
OQMD
1005344
MgTaInOs
data_[Mg4Ta4In4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5000] _cell_length_b [6.5000] _cell_length_c [6.5000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgTaInOs] _chemical_formula_sum '[Mg4 Ta4 In4 Os4]' _cell_volume [274.6217] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002242977
Eu3(CoSi)4
data_[Eu6Co8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.1090] _cell_length_b [7.1090] _cell_length_c [7.1090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Eu3(CoSi)4] _chemical_formula_sum '[Eu6 Co8 Si8]' _cell_volume [359.2769] _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 [ Eu Eu0 6 0.0000 0.0000 0.5000 1 Co Co1 8 0.1276 0.1276 0.1276 1 Si Si2 8 0.1894 0.1894 0.8106 1 ]
ALEX_PBE
agm005846178
Er2Tc3Mo
data_[Er6Tc9Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4475] _cell_length_b [5.4475] _cell_length_c [13.0887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er2Tc3Mo] _chemical_formula_sum '[Er6 Tc9 Mo3]' _cell_volume [336.3729] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0000 0.0000 0.3754 1 Tc Tc1 9 0.0000 0.5000 0.5000 1 Mo Mo2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003887371
ScCrCl2
data_[Sc3Cr3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3231] _cell_length_b [3.3231] _cell_length_c [27.0310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScCrCl2] _chemical_formula_sum '[Sc3 Cr3 Cl6]' _cell_volume [258.5056] _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 [ Sc Sc0 3 0.0000 0.0000 0.2463 1 Cr Cr1 3 0.0000 0.0000 0.4982 1 Cl Cl2 3 0.0000 0.0000 0.7796 1 Cl Cl3 3 0.0000 0.0000 0.9759 1 ]
ALEX_PBE
agm003427809
Pa2Fe3Ge
data_[Pa16Fe24Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [7.0921] _cell_length_b [9.0889] _cell_length_c [12.8156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pa2Fe3Ge] _chemical_formula_sum '[Pa16 Fe24 Ge8]' _cell_volume [826.0811] _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 [ Pa Pa0 8 0.2289 0.0000 0.0000 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 Fe Fe2 16 0.0000 0.2336 0.4068 1 Fe Fe3 8 0.0000 0.0000 0.1378 1 Ge Ge4 8 0.0000 0.0000 0.3231 1 ]
ALEX_PBE
agm003966709
Tc2AsPb
data_[Tc4As2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.9056] _cell_length_b [3.1307] _cell_length_c [5.6462] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5477] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Tc2AsPb] _chemical_formula_sum '[Tc4 As2 Pb2]' _cell_volume [153.0408] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.2527 0.0000 0.6856 1 Tc Tc1 2 0.4755 0.5000 0.9540 1 As As2 2 0.0272 0.5000 0.6410 1 Pb Pb3 2 0.2446 0.5000 0.2194 1 ]
ALEX_PBE
agm005874276
Rb5CdP2
data_[Rb15Cd3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8559] _cell_length_b [5.8559] _cell_length_c [42.3420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb5CdP2] _chemical_formula_sum '[Rb15 Cd3 P6]' _cell_volume [1257.4343] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.2503 1 Rb Rb1 6 0.0000 0.0000 0.3692 1 Rb Rb2 3 -0.0000 -0.0000 0.5000 1 Cd Cd3 3 0.0000 0.0000 0.0000 1 P P4 6 0.0000 0.0000 0.0577 1 ]
ALEX_SCAN
agm004399609
Hg3Ir
data_[Hg3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1932] _cell_length_b [5.1932] _cell_length_c [5.1932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Hg3Ir] _chemical_formula_sum '[Hg3 Ir1]' _cell_volume [140.0602] _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 [ Hg Hg0 3 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003417902
Sm3Tl2Sn
data_[Sm12Tl8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.4658] _cell_length_b [6.5243] _cell_length_c [6.5986] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3454] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sm3Tl2Sn] _chemical_formula_sum '[Sm12 Tl8 Sn4]' _cell_volume [692.4813] _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 8 0.1683 0.1161 0.0940 1 Sm Sm1 4 0.0000 0.3605 0.7500 1 Tl Tl2 8 0.1661 0.3832 0.5611 1 Sn Sn3 4 0.0000 0.1396 0.2500 1 ]
MP
mp-1187759
Y2Co2O5
data_[Y2Co2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7705] _cell_length_b [3.7705] _cell_length_c [6.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2Co2O5] _chemical_formula_sum '[Y2 Co2 O5]' _cell_volume [96.2547] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.5000 0.5000 0.2029 1 O O3 4 0.0000 0.5000 0.2245 1 O O4 1 0.5000 0.5000 0.5000 1 ]
OQMD
1456729
RbBaB4
data_[Rb2Ba2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2216] _cell_length_b [5.5564] _cell_length_c [10.1945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [RbBaB4] _chemical_formula_sum '[Rb2 Ba2 B8]' _cell_volume [182.4870] _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 [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Ba Ba1 2 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.3325 0.2488 1 ]
ALEX_PBE
agm001783457
CoBiSb2Te
data_[Co1Bi1Sb2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9111] _cell_length_b [4.9111] _cell_length_c [5.3971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoBiSb2Te] _chemical_formula_sum '[Co1 Bi1 Sb2 Te1]' _cell_volume [130.1747] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004587801
Cs2Mg(UTe3)2
data_[Cs4Mg2U4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6595] _cell_length_b [13.2447] _cell_length_c [9.5226] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5669] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Mg(UTe3)2] _chemical_formula_sum '[Cs4 Mg2 U4 Te12]' _cell_volume [930.6182] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1664 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 U U2 4 0.0000 0.3328 0.5000 1 Te Te3 8 0.2287 0.1651 0.6853 1 Te Te4 4 0.2278 0.5000 0.6847 1 ]
ALEX_PBE
agm003892731
LaTeMo2
data_[La1Te1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0555] _cell_length_b [4.4303] _cell_length_c [4.8311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaTeMo2] _chemical_formula_sum '[La1 Te1 Mo2]' _cell_volume [86.8002] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.5000 0.0000 1 Te Te1 1 0.5000 0.0000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 Mo Mo3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002926922
K2Re2I
data_[K4Re4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6012] _cell_length_b [3.6012] _cell_length_c [21.9850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2Re2I] _chemical_formula_sum '[K4 Re4 I2]' _cell_volume [285.1091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.3940 1 Re Re1 4 0.0000 0.5000 0.2500 1 I I2 2 0.0000 0.0000 0.0000 1 ]
JARVIS-DFT
JVASP-134356
SiCF
data_[Si1C1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7680] _cell_length_b [3.7680] _cell_length_c [2.4307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SiCF] _chemical_formula_sum '[Si1 C1 F1]' _cell_volume [29.8863] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.3333 0.6667 0.0000 1 C C1 1 0.6667 0.3333 0.0000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
MP
mp-774359
V3OF11
data_[V6O2F22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1989] _cell_length_b [5.3510] _cell_length_c [15.0292] _cell_angle_alpha [79.7454] _cell_angle_beta [89.6931] _cell_angle_gamma [88.3661] _symmetry_Int_Tables_number [2] _chemical_formula_structural [V3OF11] _chemical_formula_sum '[V6 O2 F22]' _cell_volume [411.2492] _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 0.0001 0.3337 0.3332 1 V V1 2 0.4999 0.8337 0.3332 1 V V2 1 0.0000 0.0000 0.0000 1 V V3 1 0.5000 0.5000 0.0000 1 O O4 2 0.2316 0.7264 0.0127 1 F F5 2 0.0748 0.0719 0.8823 1 F F6 2 0.0918 0.3620 0.2189 1 F F7 2 0.0920 0.6953 0.5519 1 F F8 2 0.1865 0.3426 0.6950 1 F F9 2 0.1867 0.0096 0.3624 1 F F10 2 0.2730 0.2150 0.0268 1 F F11 2 0.3098 0.8477 0.6901 1 F F12 2 0.3103 0.5154 0.3571 1 F F13 2 0.4071 0.2109 0.5517 1 F F14 2 0.4091 0.8812 0.2186 1 F F15 2 0.4261 0.5323 0.8826 1 ]
ALEX_PBE
agm006059269
Zr4CuRh3
data_[Zr4Cu1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3187] _cell_length_b [4.6388] _cell_length_c [9.3265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Zr4CuRh3] _chemical_formula_sum '[Zr4 Cu1 Rh3]' _cell_volume [143.5773] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.2479 1 Zr Zr1 1 0.0000 0.5000 0.0000 1 Zr Zr2 1 0.0000 0.5000 0.5000 1 Cu Cu3 1 0.5000 0.0000 0.0000 1 Rh Rh4 2 0.5000 0.5000 0.2528 1 Rh Rh5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004581282
Fe2Ag2MoO6
data_[Fe4Ag4Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4759] _cell_length_b [9.0022] _cell_length_c [6.2824] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6888] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Fe2Ag2MoO6] _chemical_formula_sum '[Fe4 Ag4 Mo2 O12]' _cell_volume [293.3603] _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 [ Fe Fe0 4 0.0000 0.1578 0.5000 1 Ag Ag1 4 0.0000 0.1922 0.0000 1 Mo Mo2 2 0.0000 0.5000 0.5000 1 O O3 8 0.1067 0.3412 0.3261 1 O O4 4 0.1158 0.0000 0.3072 1 ]
ALEX_PBE
agm006124198
Ag4AuF5
data_[Ag8Au2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4939] _cell_length_b [7.2961] _cell_length_c [13.1397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ag4AuF5] _chemical_formula_sum '[Ag8 Au2 F10]' _cell_volume [334.9580] _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 4 0.0000 0.0000 0.2802 1 Ag Ag1 4 0.0000 0.2193 0.0000 1 Au Au2 2 0.0000 0.0000 0.5000 1 F F3 8 0.0000 0.2513 0.8383 1 F F4 2 0.0000 0.5000 0.5000 1 ]
OQMD
554515
BaZnCd2
data_[Ba4Zn4Cd8] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4574] _cell_length_b [7.4574] _cell_length_c [7.4574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaZnCd2] _chemical_formula_sum '[Ba4 Zn4 Cd8]' _cell_volume [414.7217] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cd Cd2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004734741
Ba8NiPd3I4
data_[Ba24Ni3Pd9I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.2773] _cell_length_b [9.2773] _cell_length_c [26.3275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba8NiPd3I4] _chemical_formula_sum '[Ba24 Ni3 Pd9 I12]' _cell_volume [1962.3758] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 18 0.0048 0.5024 0.2340 1 Ba Ba1 6 0.0000 0.0000 0.2343 1 Ni Ni2 3 0.0000 0.0000 0.5000 1 Pd Pd3 9 0.0000 0.5000 0.5000 1 I I4 9 0.0000 0.5000 0.0000 1 I I5 3 -0.0000 -0.0000 0.0000 1 ]
OQMD
743465
TiBeW2
data_[Ti4Be4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1656] _cell_length_b [6.1656] _cell_length_c [6.1656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiBeW2] _chemical_formula_sum '[Ti4 Be4 W8]' _cell_volume [234.3805] _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 [ Ti Ti0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004563354
Ba2La(AgSe2)2
data_[Ba4La2Ag4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3213] _cell_length_b [4.2769] _cell_length_c [8.1201] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3248] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2La(AgSe2)2] _chemical_formula_sum '[Ba4 La2 Ag4 Se8]' _cell_volume [520.4987] _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 0.1355 0.0000 0.5833 1 La La1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.1883 0.5000 0.0069 1 Se Se3 4 0.0195 0.5000 0.7456 1 Se Se4 4 0.1965 0.0000 0.2372 1 ]
OQMD
540755
Re2BPb
data_[Re8B4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2185] _cell_length_b [6.2185] _cell_length_c [6.2185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Re2BPb] _chemical_formula_sum '[Re8 B4 Pb4]' _cell_volume [240.4636] _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 [ Re Re0 8 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005448802
FeTcAg4
data_[Fe4Tc4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5186] _cell_length_b [7.5186] _cell_length_c [7.5186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeTcAg4] _chemical_formula_sum '[Fe4 Tc4 Ag16]' _cell_volume [425.0191] _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 Tc Tc1 4 0.2500 0.2500 0.2500 1 Ag Ag2 16 0.1250 0.3750 0.6250 1 ]
ALEX_PBE
agm004768225
Rb2MgFeO4
data_[Rb16Mg8Fe8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.2932] _cell_length_b [12.4679] _cell_length_c [20.5330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Rb2MgFeO4] _chemical_formula_sum '[Rb16 Mg8 Fe8 O32]' _cell_volume [1355.0732] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 16 0.0000 0.0000 0.1813 1 Mg Mg1 8 0.0000 0.0000 0.0000 1 Fe Fe2 8 0.0000 0.0000 0.5000 1 O O3 32 0.0179 0.1594 0.7134 1 ]
ALEX_PBE
agm003985387
K2AlCl
data_[K4Al2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.7462] _cell_length_b [4.7462] _cell_length_c [13.5425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [K2AlCl] _chemical_formula_sum '[K4 Al2 Cl2]' _cell_volume [305.0692] _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 0.5000 1 K K1 2 0.0000 0.5000 0.2500 1 Al Al2 2 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm005162298
Pr5HoTm2Sc
data_[Pr20Ho4Tm8Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3844] _cell_length_b [21.8509] _cell_length_c [10.3240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pr5HoTm2Sc] _chemical_formula_sum '[Pr20 Ho4 Tm8 Sc4]' _cell_volume [1214.6526] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.2788 0.5630 1 Pr Pr1 4 0.0000 0.0007 0.7500 1 Pr Pr2 4 0.0000 0.3726 0.2500 1 Pr Pr3 4 0.0000 0.5000 0.0000 1 Ho Ho4 4 0.0000 0.3987 0.7500 1 Tm Tm5 8 0.0000 0.1148 0.0043 1 Sc Sc6 4 0.0000 0.2117 0.2500 1 ]
ALEX_PBE
agm005082989
CaVOsO6
data_[Ca2V2Os2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 V 1.6300 1.3500 0.7775 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1529] _cell_length_b [5.1529] _cell_length_c [10.0641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CaVOsO6] _chemical_formula_sum '[Ca2 V2 Os2 O12]' _cell_volume [231.4255] _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 V V1 2 0.3333 0.6667 0.7500 1 Os Os2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0051 0.3749 0.6448 1 ]
ALEX_PBE
agm004300989
YReHg2
data_[Y1Re1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0920] _cell_length_b [4.8007] _cell_length_c [5.8699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [YReHg2] _chemical_formula_sum '[Y1 Re1 Hg2]' _cell_volume [87.1331] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.2666 1 Re Re1 1 0.0000 0.0000 0.4897 1 Hg Hg2 1 0.0000 0.0000 0.0015 1 Hg Hg3 1 0.0000 0.5000 0.7423 1 ]
ALEX_PBE
agm004676831
Li2Tl3GaF9
data_[Li2Tl3Ga1F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7855] _cell_length_b [5.7855] _cell_length_c [7.1465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2Tl3GaF9] _chemical_formula_sum '[Li2 Tl3 Ga1 F9]' _cell_volume [207.1597] _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 2 0.3333 0.6667 0.1696 1 Tl Tl1 2 0.3333 0.6667 0.7190 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 F F4 6 0.1579 0.8421 0.3441 1 F F5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003871469
MnRe2Mo
data_[Mn1Re2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.6620] _cell_length_b [4.3802] _cell_length_c [5.1135] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1642] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MnRe2Mo] _chemical_formula_sum '[Mn1 Re2 Mo1]' _cell_volume [58.8628] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1 Re Re1 2 0.2457 0.0000 0.2424 1 Mo Mo2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005562709
Na2Hg2O3
data_[Na4Hg4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5333] _cell_length_b [3.5804] _cell_length_c [5.8053] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6491] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Hg2O3] _chemical_formula_sum '[Na4 Hg4 O6]' _cell_volume [227.1330] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1326 0.5000 0.8917 1 Hg Hg1 4 0.1225 0.0000 0.3570 1 O O2 4 0.2192 0.0000 0.7221 1 O O3 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-286278
YBrO
data_[Y4Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.3339] _cell_length_b [5.3339] _cell_length_c [5.3339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YBrO] _chemical_formula_sum '[Y4 Br4 O4]' _cell_volume [151.7501] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.7500 1 Br Br1 4 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-17165
Cs2NaCr(CN)6
data_[Cs4Na2Cr2C12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6976] _cell_length_b [8.0287] _cell_length_c [13.5081] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6146] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs2NaCr(CN)6] _chemical_formula_sum '[Cs4 Na2 Cr2 C12 N12]' _cell_volume [687.0537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2635 0.0555 0.7497 1 Na Na1 2 0.5000 0.0000 0.5000 1 Cr Cr2 2 0.0000 0.0000 0.0000 1 C C3 4 0.1258 0.0126 0.1796 1 C C4 4 0.1732 0.7101 0.5297 1 C C5 4 0.2409 0.1441 0.0251 1 N N6 4 0.1990 0.0220 0.2831 1 N N7 4 0.2741 0.6694 0.0477 1 N N8 4 0.3787 0.2285 0.0399 1 ]
ALEX_PBE
agm004459151
PRh
data_[P6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.5694] _cell_length_b [12.3401] _cell_length_c [5.0842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [PRh] _chemical_formula_sum '[P6 Rh6]' _cell_volume [223.9411] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 4 0.0000 0.3580 0.1876 1 P P1 2 0.0000 0.0000 0.2533 1 Rh Rh2 4 0.0000 0.1677 0.0792 1 Rh Rh3 2 0.0000 0.5000 0.4743 1 ]
ALEX_PBE
agm001520879
KZr2BeF
data_[K1Zr2Be1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1128] _cell_length_b [5.1128] _cell_length_c [4.0863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KZr2BeF] _chemical_formula_sum '[K1 Zr2 Be1 F1]' _cell_volume [106.8172] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 Be Be2 1 0.0000 0.0000 0.5000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003962805
Mg2RuCl
data_[Mg8Ru4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5580] _cell_length_b [6.5580] _cell_length_c [6.5580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg2RuCl] _chemical_formula_sum '[Mg8 Ru4 Cl4]' _cell_volume [282.0396] _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 Mg Mg1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 Cl Cl3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004532060
La2InNi4Sb3
data_[La2In1Ni4Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4546] _cell_length_b [4.4546] _cell_length_c [10.2998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2InNi4Sb3] _chemical_formula_sum '[La2 In1 Ni4 Sb3]' _cell_volume [204.3849] _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 2 0.0000 0.5000 0.7634 1 In In1 1 0.5000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.3703 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 Sb Sb5 2 0.0000 0.5000 0.1264 1 Sb Sb6 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004578762
CsRb2(AuI3)2
data_[Cs2Rb4Au4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8170] _cell_length_b [8.0752] _cell_length_c [11.5548] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5571] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsRb2(AuI3)2] _chemical_formula_sum '[Cs2 Rb4 Au4 I12]' _cell_volume [1126.9231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.5000 1 Rb Rb1 4 0.1860 0.5000 0.1464 1 Au Au2 4 0.0339 0.0000 0.2997 1 I I3 8 0.0696 0.2692 0.8304 1 I I4 4 0.1996 0.0000 0.5102 1 ]
ALEX_PBE
agm005061635
PaTlInS4
data_[Pa4Tl4In4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.2954] _cell_length_b [9.3736] _cell_length_c [10.3733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [PaTlInS4] _chemical_formula_sum '[Pa4 Tl4 In4 S16]' _cell_volume [806.6026] _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 4 0.2500 0.2500 0.7500 1 Tl Tl1 4 0.0000 0.2500 0.1653 1 In In2 4 0.0000 0.0000 0.5000 1 S S3 8 0.0000 0.0689 0.7680 1 S S4 8 0.2012 0.2500 0.4996 1 ]
ALEX_PBE
agm001363166
LaGdGaPd
data_[La4Gd4Ga4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3366] _cell_length_b [7.3366] _cell_length_c [7.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaGdGaPd] _chemical_formula_sum '[La4 Gd4 Ga4 Pd4]' _cell_volume [394.9004] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.7500 1 Gd Gd1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002855835
MnZnNi2
data_[Mn4Zn4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.5086] _cell_length_b [3.5086] _cell_length_c [16.2346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnZnNi2] _chemical_formula_sum '[Mn4 Zn4 Ni8]' _cell_volume [199.8463] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2423 0.2500 0.6250 1 ]
ALEX_PBE
agm004189608
KSb2Br
data_[K1Sb2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.7780] _cell_length_b [4.1812] _cell_length_c [8.8331] _cell_angle_alpha [90.0000] _cell_angle_beta [96.6600] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [KSb2Br] _chemical_formula_sum '[K1 Sb2 Br1]' _cell_volume [138.5888] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5041 0.5000 0.6981 1 Sb Sb1 1 0.1024 0.0000 0.0402 1 Sb Sb2 1 0.4326 0.5000 0.2277 1 Br Br3 1 0.9609 0.0000 0.5339 1 ]
OQMD
1624895
NaErMg6
data_[Na1Er1Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.6582] _cell_length_b [6.6582] _cell_length_c [5.2119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NaErMg6] _chemical_formula_sum '[Na1 Er1 Mg6]' _cell_volume [200.0953] _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 0.3333 0.6667 0.5000 1 Er Er1 1 0.6667 0.3333 0.0000 1 Mg Mg2 3 0.1598 0.3196 0.0000 1 Mg Mg3 3 0.3305 0.1652 0.5000 1 ]
ALEX_PBE
agm004798677
Sm4TlGaAg2
data_[Sm12Tl3Ga3Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [25.9589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm4TlGaAg2] _chemical_formula_sum '[Sm12 Tl3 Ga3 Ag6]' _cell_volume [629.5408] _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 [ Sm Sm0 6 0.0000 0.0000 0.1292 1 Sm Sm1 6 0.0000 0.0000 0.3794 1 Tl Tl2 3 0.0000 0.0000 0.0000 1 Ga Ga3 3 -0.0000 -0.0000 0.5000 1 Ag Ag4 6 0.0000 0.0000 0.2528 1 ]
ALEX_PBE
agm005436390
Zr4CoBr
data_[Zr16Co4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1285] _cell_length_b [8.1285] _cell_length_c [8.1285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr4CoBr] _chemical_formula_sum '[Zr16 Co4 Br4]' _cell_volume [537.0762] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 16 0.1274 0.1274 0.6274 1 Co Co1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002595277
SnRhSe3
data_[Sn1Rh1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9324] _cell_length_b [4.9324] _cell_length_c [4.9324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SnRhSe3] _chemical_formula_sum '[Sn1 Rh1 Se3]' _cell_volume [119.9976] _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 [ Sn Sn0 1 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 Se Se2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002200375
SrCu2B
data_[Sr3Cu6B3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [5.5961] _cell_length_b [5.5961] _cell_length_c [7.2584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [180] _chemical_formula_structural [SrCu2B] _chemical_formula_sum '[Sr3 Cu6 B3]' _cell_volume [196.8539] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.5000 0.1667 1 Cu Cu1 6 0.1451 0.2901 0.5000 1 B B2 3 0.0000 0.5000 0.6667 1 ]
ALEX_PBE
agm005647236
Sc2Ag5Cl12
data_[Sc4Ag10Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0727] _cell_length_b [7.3522] _cell_length_c [9.7670] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9858] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2Ag5Cl12] _chemical_formula_sum '[Sc4 Ag10 Cl24]' _cell_volume [976.1705] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.2492 0.0000 1 Ag Ag1 4 0.2064 0.5000 0.3816 1 Ag Ag2 4 0.2235 0.5000 0.7039 1 Ag Ag3 2 0.0000 0.0000 0.5000 1 Cl Cl4 8 0.1313 0.2440 0.5329 1 Cl Cl5 8 0.1712 0.2600 0.1504 1 Cl Cl6 4 0.0444 0.5000 0.8494 1 Cl Cl7 4 0.0454 0.0000 0.8525 1 ]
ALEX_PBE
agm004823786
Tb2ErScSe4
data_[Tb2Er1Sc1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9546] _cell_length_b [3.9871] _cell_length_c [7.0561] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9579] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb2ErScSe4] _chemical_formula_sum '[Tb2 Er1 Sc1 Se4]' _cell_volume [185.0448] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.5000 0.0000 1 Tb Tb1 1 0.5000 0.0000 0.0000 1 Er Er2 1 0.5000 0.5000 0.5000 1 Sc Sc3 1 0.0000 0.0000 0.5000 1 Se Se4 2 0.2403 0.5000 0.7366 1 Se Se5 2 0.2480 0.0000 0.2596 1 ]
ALEX_PBE
agm005944790
Ca3InAu3
data_[Ca12In4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7182] _cell_length_b [4.3986] _cell_length_c [14.9074] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3InAu3] _chemical_formula_sum '[Ca12 In4 Au12]' _cell_volume [723.3944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0123 0.5000 0.8781 1 Ca Ca1 4 0.1109 0.5000 0.4242 1 Ca Ca2 4 0.2366 0.5000 0.7235 1 In In3 4 0.2270 0.0000 0.8968 1 Au Au4 4 0.0114 0.0000 0.7281 1 Au Au5 4 0.1159 0.0000 0.5760 1 Au Au6 4 0.1251 0.0000 0.0490 1 ]
MP
mp-30684
Zr3Ga2
data_[Zr6Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3772] _cell_length_b [7.3772] _cell_length_c [3.7062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr3Ga2] _chemical_formula_sum '[Zr6 Ga4]' _cell_volume [201.7036] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1768 0.3232 0.5000 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1229 0.6229 0.0000 1 ]
ALEX_PBE
agm002187035
La3Si7Ni2
data_[La3Si7Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.1574] _cell_length_b [4.2328] _cell_length_c [12.8513] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8490] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La3Si7Ni2] _chemical_formula_sum '[La3 Si7 Ni2]' _cell_volume [223.4607] _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 2 0.1884 0.0000 0.8667 1 La La1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0867 0.5000 0.6771 1 Si Si3 2 0.2763 0.5000 0.0550 1 Si Si4 2 0.3849 0.0000 0.3240 1 Si Si5 1 0.0000 0.0000 0.5000 1 Ni Ni6 2 0.3758 0.5000 0.2436 1 ]
ALEX_SCAN
agm004299941
ZrTlP
data_[Zr4Tl4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5141] _cell_length_b [6.5141] _cell_length_c [6.5141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrTlP] _chemical_formula_sum '[Zr4 Tl4 P4]' _cell_volume [276.4166] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005593786
RbLaAu10
data_[Rb1La1Au10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.6432] _cell_length_b [5.7474] _cell_length_c [10.0270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [RbLaAu10] _chemical_formula_sum '[Rb1 La1 Au10]' _cell_volume [267.5863] _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 La La1 1 0.0000 0.5000 0.5000 1 Au Au2 4 0.5000 0.2566 0.2599 1 Au Au3 2 0.0000 0.0000 0.3394 1 Au Au4 2 0.0000 0.5000 0.1769 1 Au Au5 1 0.5000 0.0000 0.5000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004044720
BaPOs2
data_[Ba1P1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0781] _cell_length_b [3.6051] _cell_length_c [7.4713] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7938] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaPOs2] _chemical_formula_sum '[Ba1 P1 Os2]' _cell_volume [81.7007] _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 P P1 1 0.5000 0.5000 0.0000 1 Os Os2 2 0.1727 0.0000 0.8452 1 ]
ALEX_PBE
agm004443961
GaAs
data_[Ga8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.3033] _cell_length_b [7.3743] _cell_length_c [8.3462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [GaAs] _chemical_formula_sum '[Ga8 As8]' _cell_volume [449.4971] _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 [ Ga Ga0 4 0.1335 0.4383 0.2666 1 Ga Ga1 4 0.1569 0.8971 0.5342 1 As As2 4 0.1639 0.0946 0.2881 1 As As3 4 0.1902 0.3960 0.9706 1 ]