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8.78k
ALEX_PBE
agm004346655
Zn2CoHg
data_[Zn6Co3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8747] _cell_length_b [2.8747] _cell_length_c [27.0299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Zn2CoHg] _chemical_formula_sum '[Zn6 Co3 Hg3]' _cell_volume [193.4403] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.0000 0.0067 1 Zn Zn1 3 0.0000 0.0000 0.7566 1 Co Co2 3 0.0000 0.0000 0.4932 1 Hg Hg3 3 0.0000 0.0000 0.2436 1 ]
OQMD
761037
BeFe2B
data_[Be4Fe8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1166] _cell_length_b [5.1166] _cell_length_c [5.1166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeFe2B] _chemical_formula_sum '[Be4 Fe8 B4]' _cell_volume [133.9508] _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 3 0.0000 0.5000 0.5000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Fe Fe2 8 0.2385 0.2385 0.2385 1 B B3 3 0.0000 0.0000 0.5000 1 B B4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002276989
Yb(GeAs)2
data_[Yb3Ge6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9799] _cell_length_b [3.9799] _cell_length_c [24.9871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Yb(GeAs)2] _chemical_formula_sum '[Yb3 Ge6 As6]' _cell_volume [342.7588] _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 [ Yb Yb0 3 0.0000 0.0000 0.0000 1 Ge Ge1 6 0.0000 0.0000 0.2074 1 As As2 6 0.0000 0.0000 0.4089 1 ]
QE_TB
JQE-259098
BeVSi2
data_[Be1V1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0261] _cell_length_b [3.0261] _cell_length_c [4.5030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeVSi2] _chemical_formula_sum '[Be1 V1 Si2]' _cell_volume [41.2366] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.6229 1 V V1 1 0.0000 0.0000 0.8843 1 Si Si2 1 0.0000 0.0000 0.3906 1 Si Si3 1 0.5000 0.5000 0.1121 1 ]
ALEX_PBE
agm001351661
KSrTlAg
data_[K4Sr4Tl4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1451] _cell_length_b [8.1451] _cell_length_c [8.1451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KSrTlAg] _chemical_formula_sum '[K4 Sr4 Tl4 Ag4]' _cell_volume [540.3632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003294388
CaPd12
data_[Ca4Pd48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7337] _cell_length_b [10.7337] _cell_length_c [10.7337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaPd12] _chemical_formula_sum '[Ca4 Pd48]' _cell_volume [1236.6465] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Pd Pd1 48 0.0000 0.1691 0.3309 1 ]
ALEX_PBE
agm005844098
RbTl2Hg5
data_[Rb2Tl4Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.6224] _cell_length_b [8.6224] _cell_length_c [6.8322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [RbTl2Hg5] _chemical_formula_sum '[Rb2 Tl4 Hg10]' _cell_volume [507.9516] _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 0.5000 1 Tl Tl1 4 0.0000 0.5000 0.0000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003003066
Ba2Nb2Sn
data_[Ba4Nb4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.0521] _cell_length_b [10.0521] _cell_length_c [3.4958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2Nb2Sn] _chemical_formula_sum '[Ba4 Nb4 Sn2]' _cell_volume [353.2309] _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 0.2091 0.2909 0.0000 1 Nb Nb1 4 0.0782 0.5782 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002153455
Na2H4Rh
data_[Na4H8Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2938] _cell_length_b [5.2938] _cell_length_c [6.1358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2H4Rh] _chemical_formula_sum '[Na4 H8 Rh2]' _cell_volume [171.9520] _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 0.0000 0.5000 0.2500 1 H H1 8 0.2233 0.2233 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004943091
Sr2TlGaAu6
data_[Sr4Tl2Ga2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2806] _cell_length_b [5.5260] _cell_length_c [9.4867] _cell_angle_alpha [90.0000] _cell_angle_beta [133.4849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2TlGaAu6] _chemical_formula_sum '[Sr4 Tl2 Ga2 Au12]' _cell_volume [505.1432] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2470 0.5000 0.2142 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.5000 1 Au Au3 8 0.0129 0.2502 0.7468 1 Au Au4 4 0.2454 0.5000 0.5877 1 ]
ALEX_PBE
agm004672663
Pm3Al2CuO9
data_[Pm3Al2Cu1O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.3563] _cell_length_b [5.3563] _cell_length_c [6.5632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pm3Al2CuO9] _chemical_formula_sum '[Pm3 Al2 Cu1 O9]' _cell_volume [163.0695] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.3333 0.6667 0.6571 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 Al Al2 2 0.3333 0.6667 0.1578 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 O O4 6 0.1705 0.3411 0.3290 1 O O5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001507128
Na2CaMgPd
data_[Na2Ca1Mg1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5374] _cell_length_b [5.5374] _cell_length_c [4.9145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2CaMgPd] _chemical_formula_sum '[Na2 Ca1 Mg1 Pd1]' _cell_volume [150.6906] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Mg Mg2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1551734
SmGdZnIr2
data_[Sm2Gd2Zn2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Gd 1.2000 1.8000 1.0750 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2056] _cell_length_b [5.8456] _cell_length_c [8.4610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SmGdZnIr2] _chemical_formula_sum '[Sm2 Gd2 Zn2 Ir4]' _cell_volume [208.0046] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.2022 1 Gd Gd1 2 0.0000 0.5000 0.7976 1 Zn Zn2 2 0.0000 0.0000 0.0008 1 Ir Ir3 4 0.0000 0.2315 0.4997 1 ]
ALEX_SCAN
agm002351051
Dy2HgPd2
data_[Dy4Hg2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5670] _cell_length_b [7.5670] _cell_length_c [3.6403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Dy2HgPd2] _chemical_formula_sum '[Dy4 Hg2 Pd4]' _cell_volume [208.4386] _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 0.1743 0.6743 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1271 0.3729 0.0000 1 ]
ALEX_PBE
agm005173936
Nd2DyErS5
data_[Nd2Dy1Er1S5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8501] _cell_length_b [4.8501] _cell_length_c [10.2497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2DyErS5] _chemical_formula_sum '[Nd2 Dy1 Er1 S5]' _cell_volume [241.1087] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.5000 0.5000 0.2944 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 Er Er2 1 0.0000 0.0000 0.5000 1 S S3 2 0.0000 0.0000 0.2454 1 S S4 2 0.0000 0.5000 0.5000 1 S S5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001109919
PaAgS3
data_[Pa1Ag1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2036] _cell_length_b [5.2036] _cell_length_c [5.2036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PaAgS3] _chemical_formula_sum '[Pa1 Ag1 S3]' _cell_volume [140.8966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 S S2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004626183
Cs3La2TmO6
data_[Cs6La4Tm2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3849] _cell_length_b [11.0679] _cell_length_c [7.2373] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9845] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3La2TmO6] _chemical_formula_sum '[Cs6 La4 Tm2 O12]' _cell_volume [489.1333] _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 0.1650 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 La La2 4 0.0000 0.3333 0.0000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2133 0.1576 0.1665 1 O O5 4 0.2401 0.5000 0.1676 1 ]
ALEX_PBE
agm006045384
Rb(Al3Ag4)2
data_[Rb3Al18Ag24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.3592] _cell_length_b [8.3592] _cell_length_c [15.0100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Rb(Al3Ag4)2] _chemical_formula_sum '[Rb3 Al18 Ag24]' _cell_volume [908.3220] _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 3 0.0000 0.0000 0.0000 1 Al Al1 18 0.0035 0.1964 0.3702 1 Ag Ag2 18 0.0033 0.3407 0.2026 1 Ag Ag3 6 0.0000 0.0000 0.2214 1 ]
ALEX_PBE
agm004212865
MgTlNi2
data_[Mg1Tl1Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1214] _cell_length_b [3.1214] _cell_length_c [6.7743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgTlNi2] _chemical_formula_sum '[Mg1 Tl1 Ni2]' _cell_volume [66.0041] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.8093 1 Tl Tl1 1 0.5000 0.5000 0.4575 1 Ni Ni2 1 0.0000 0.0000 0.1998 1 Ni Ni3 1 0.5000 0.5000 0.0334 1 ]
ALEX_PBE
agm004343118
MnAlIn
data_[Mn2Al2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9530] _cell_length_b [3.5482] _cell_length_c [9.4402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MnAlIn] _chemical_formula_sum '[Mn2 Al2 In2]' _cell_volume [98.9134] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.3555 1 Al Al1 2 0.0000 0.0000 0.9716 1 In In2 2 0.0000 0.0000 0.6729 1 ]
ALEX_PBE
agm005896061
ThScAu3
data_[Th4Sc4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4122] _cell_length_b [27.6263] _cell_length_c [4.6756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThScAu3] _chemical_formula_sum '[Th4 Sc4 Au12]' _cell_volume [440.7528] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.4227 0.7500 1 Sc Sc1 4 0.0000 0.2897 0.2500 1 Au Au2 4 0.0000 0.0264 0.7500 1 Au Au3 4 0.0000 0.1274 0.7500 1 Au Au4 4 0.0000 0.1880 0.2500 1 ]
ALEX_PBE
agm003762904
UGaBr6
data_[U3Ga3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.2733] _cell_length_b [7.2733] _cell_length_c [19.8481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [UGaBr6] _chemical_formula_sum '[U3 Ga3 Br18]' _cell_volume [909.2993] _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 [ U U0 3 0.0000 0.0000 0.0000 1 Ga Ga1 3 -0.0000 0.0000 0.5000 1 Br Br2 18 0.0080 0.7002 0.9214 1 ]
OQMD
1716385
TaCo(GeO3)2
data_[Ta4Co4Ge8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6450] _cell_length_b [7.6450] _cell_length_c [7.6450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaCo(GeO3)2] _chemical_formula_sum '[Ta4 Co4 Ge8 O24]' _cell_volume [446.8140] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 O O3 24 0.0000 0.0000 0.2436 1 ]
ALEX_PBE
agm003338835
Cs3(AsSe2)2
data_[Cs12As8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.3500] _cell_length_b [13.3997] _cell_length_c [7.6774] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8226] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cs3(AsSe2)2] _chemical_formula_sum '[Cs12 As8 Se16]' _cell_volume [1474.4602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1289 0.1269 0.5721 1 Cs Cs1 4 0.0000 0.3915 0.2500 1 As As2 8 0.2000 0.3780 0.9230 1 Se Se3 8 0.1392 0.1645 0.0580 1 Se Se4 8 0.1559 0.4000 0.6266 1 ]
MP
mp-867322
Pr3SiAgS7
data_[Pr6Si2Ag2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.3772] _cell_length_b [10.3772] _cell_length_c [5.8092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [173] _chemical_formula_structural [Pr3SiAgS7] _chemical_formula_sum '[Pr6 Si2 Ag2 S14]' _cell_volume [541.7575] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.1254 0.3600 0.2468 1 Si Si1 2 0.3333 0.6667 0.6609 1 Ag Ag2 2 0.0000 0.0000 0.3100 1 S S3 6 0.0926 0.2682 0.7627 1 S S4 6 0.1159 0.5900 0.5170 1 S S5 2 0.3333 0.6667 0.0256 1 ]
ALEX_PBE
agm005968616
Nd2CdI2
data_[Nd6Cd3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2482] _cell_length_b [4.2482] _cell_length_c [37.0187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2CdI2] _chemical_formula_sum '[Nd6 Cd3 I6]' _cell_volume [578.5895] _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 [ Nd Nd0 6 0.0000 0.0000 0.3893 1 Cd Cd1 3 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.0000 0.2211 1 ]
ALEX_PBE
agm004989776
YPuTe2O
data_[Y2Pu2Te4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1646] _cell_length_b [4.1646] _cell_length_c [15.5955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [YPuTe2O] _chemical_formula_sum '[Y2 Pu2 Te4 O2]' _cell_volume [270.4861] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.1308 1 Pu Pu1 2 0.0000 0.5000 0.5690 1 Te Te2 2 0.0000 0.5000 0.3178 1 Te Te3 2 0.0000 0.5000 0.9153 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005246671
TbDy3Co8
data_[Tb3Dy9Co24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.0609] _cell_length_b [5.0609] _cell_length_c [24.9316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbDy3Co8] _chemical_formula_sum '[Tb3 Dy9 Co24]' _cell_volume [553.0242] _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 0.8751 1 Dy Dy1 3 0.0000 0.0000 0.3751 1 Dy Dy2 3 0.0000 0.0000 0.4999 1 Dy Dy3 3 0.0000 0.0000 0.9999 1 Co Co4 9 0.0003 0.5001 0.9377 1 Co Co5 9 0.1669 0.3338 0.7707 1 Co Co6 3 0.0000 0.0000 0.1874 1 Co Co7 3 0.0000 0.0000 0.6875 1 ]
ALEX_PBE
agm001908608
MgTiAlTc
data_[Mg4Ti4Al4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3200] _cell_length_b [6.3200] _cell_length_c [6.3200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgTiAlTc] _chemical_formula_sum '[Mg4 Ti4 Al4 Tc4]' _cell_volume [252.4371] _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 Ti Ti1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.2500 0.2500 0.7500 1 Tc Tc3 4 0.0000 0.0000 0.5000 1 ]
OQMD
309050
NaC3
data_[Na4C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.3268] _cell_length_b [5.3268] _cell_length_c [5.3268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaC3] _chemical_formula_sum '[Na4 C12]' _cell_volume [151.1464] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 C C1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004385638
Re2AgOs
data_[Re4Ag2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4024] _cell_length_b [2.7671] _cell_length_c [4.8049] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7525] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Re2AgOs] _chemical_formula_sum '[Re4 Ag2 Os2]' _cell_volume [122.8135] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.2375 0.0000 0.2317 1 Ag Ag1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002762610
TlF3
data_[Tl3F9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9006] _cell_length_b [3.9006] _cell_length_c [18.5743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlF3] _chemical_formula_sum '[Tl3 F9]' _cell_volume [244.7354] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 -0.0000 -0.0000 0.5000 1 F F1 6 0.0000 0.0000 0.1272 1 F F2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001133262
Dy2ZnAg
data_[Dy2Zn1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5967] _cell_length_b [3.5967] _cell_length_c [7.2083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy2ZnAg] _chemical_formula_sum '[Dy2 Zn1 Ag1]' _cell_volume [93.2490] _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 [ Dy Dy0 2 0.0000 0.0000 0.2428 1 Zn Zn1 1 0.5000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005803853
La14NdZr
data_[La14Nd1Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.3424] _cell_length_b [7.3424] _cell_length_c [10.4373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La14NdZr] _chemical_formula_sum '[La14 Nd1 Zr1]' _cell_volume [562.6803] _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 8 0.2405 0.2405 0.2421 1 La La1 2 0.0000 0.5000 0.0000 1 La La2 2 0.0000 0.5000 0.5000 1 La La3 1 0.0000 0.0000 0.5000 1 La La4 1 0.5000 0.5000 0.5000 1 Nd Nd5 1 0.5000 0.5000 0.0000 1 Zr Zr6 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001221604
HfRu2Pb
data_[Hf1Ru2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5348] _cell_length_b [4.5348] _cell_length_c [3.3899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfRu2Pb] _chemical_formula_sum '[Hf1 Ru2 Pb1]' _cell_volume [69.7116] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Ru Ru1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004899035
KTi(AgCl4)2
data_[K1Ti1Ag2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5554] _cell_length_b [6.8153] _cell_length_c [8.4951] _cell_angle_alpha [93.6734] _cell_angle_beta [110.7921] _cell_angle_gamma [96.1272] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KTi(AgCl4)2] _chemical_formula_sum '[K1 Ti1 Ag2 Cl8]' _cell_volume [350.6641] _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 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.4304 0.4147 0.2904 1 Cl Cl3 2 0.1859 0.3247 0.9939 1 Cl Cl4 2 0.2023 0.8578 0.8598 1 Cl Cl5 2 0.2165 0.4899 0.4841 1 Cl Cl6 2 0.2770 0.9633 0.2617 1 ]
OQMD
1068242
LaPdNO
data_[La2Pd2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.8916] _cell_length_b [5.4178] _cell_length_c [5.5383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [LaPdNO] _chemical_formula_sum '[La2 Pd2 N2 O2]' _cell_volume [116.7686] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.3044 0.4848 1 Pd Pd1 2 0.5000 0.1612 0.9839 1 N N2 2 0.0000 0.1661 0.0548 1 O O3 2 0.5000 0.4465 0.7225 1 ]
ALEX_PBE
agm004699508
Sm3Ho3MgTe8
data_[Sm9Ho9Mg3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7278] _cell_length_b [8.7278] _cell_length_c [21.5862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm3Ho3MgTe8] _chemical_formula_sum '[Sm9 Ho9 Mg3 Te24]' _cell_volume [1424.0353] _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 9 0.0000 0.5000 0.5000 1 Ho Ho1 9 0.0000 0.5000 0.0000 1 Mg Mg2 3 -0.0000 -0.0000 0.0000 1 Te Te3 18 0.0024 0.5012 0.7465 1 Te Te4 6 0.0000 0.0000 0.2529 1 ]
OQMD
1283437
Al2VO4
data_[Al16V8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.2189] _cell_length_b [8.2189] _cell_length_c [8.2189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2VO4] _chemical_formula_sum '[Al16 V8 O32]' _cell_volume [555.1947] _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 [ Al Al0 16 0.1250 0.1250 0.1250 1 V V1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1082 0.1082 0.8918 1 ]
OQMD
1020554
SnBiOsAu
data_[Sn4Bi4Os4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9213] _cell_length_b [6.9213] _cell_length_c [6.9213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SnBiOsAu] _chemical_formula_sum '[Sn4 Bi4 Os4 Au4]' _cell_volume [331.5670] _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 [ Sn Sn0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001314889
NpAlTcRu
data_[Np4Al4Tc4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4213] _cell_length_b [6.4213] _cell_length_c [6.4213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpAlTcRu] _chemical_formula_sum '[Np4 Al4 Tc4 Ru4]' _cell_volume [264.7711] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.2500 0.2500 0.7500 1 Al Al1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005785420
ErHfCu4
data_[Er1Hf1Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1451] _cell_length_b [4.2709] _cell_length_c [7.3497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ErHfCu4] _chemical_formula_sum '[Er1 Hf1 Cu4]' _cell_volume [98.7228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.0000 1 Hf Hf1 1 0.5000 0.0000 0.5000 1 Cu Cu2 2 0.0000 0.0000 0.1728 1 Cu Cu3 2 0.0000 0.5000 0.3381 1 ]
ALEX_SCAN
agm002206878
Gd2CoNi2
data_[Gd4Co2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1513] _cell_length_b [4.8776] _cell_length_c [8.3048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Gd2CoNi2] _chemical_formula_sum '[Gd4 Co2 Ni4]' _cell_volume [168.1579] _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 [ Gd Gd0 4 0.0000 0.5000 0.1943 1 Co Co1 2 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.2514 0.5000 1 ]
ALEX_PBE
agm004909502
RbCdCo2F8
data_[Rb1Cd1Co2F8] 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 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.1989] _cell_length_b [6.6357] _cell_length_c [5.2949] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9146] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [RbCdCo2F8] _chemical_formula_sum '[Rb1 Cd1 Co2 F8]' _cell_volume [182.5618] _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 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.5000 0.2468 0.0000 1 F F3 4 0.2606 0.2139 0.7234 1 F F4 2 0.3000 0.0000 0.1703 1 F F5 2 0.3218 0.5000 0.1360 1 ]
ALEX_PBE
agm001501219
CaTlTc2C
data_[Ca1Tl1Tc2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1388] _cell_length_b [4.1388] _cell_length_c [5.3041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTlTc2C] _chemical_formula_sum '[Ca1 Tl1 Tc2 C1]' _cell_volume [90.8554] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003763153
KMnBr6
data_[K1Mn1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2328] _cell_length_b [6.4274] _cell_length_c [7.2695] _cell_angle_alpha [100.2868] _cell_angle_beta [111.8696] _cell_angle_gamma [100.8172] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KMnBr6] _chemical_formula_sum '[K1 Mn1 Br6]' _cell_volume [255.4102] _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 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Br Br2 2 0.1994 0.7051 0.0477 1 Br Br3 2 0.2034 0.1007 0.7851 1 Br Br4 2 0.3398 0.2492 0.3118 1 ]
ALEX_PBE
agm001107148
TbTh3Mn
data_[Tb1Th3Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3196] _cell_length_b [5.3196] _cell_length_c [5.3196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TbTh3Mn] _chemical_formula_sum '[Tb1 Th3 Mn1]' _cell_volume [150.5352] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.5000 1 Th Th1 3 0.0000 0.0000 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1007307
Ti3(MnFe)2
data_[Ti9Mn6Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1217] _cell_length_b [4.1217] _cell_length_c [19.8699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ti3(MnFe)2] _chemical_formula_sum '[Ti9 Mn6 Fe6]' _cell_volume [292.3368] _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 [ Ti Ti0 3 0.0000 0.0000 0.1290 1 Ti Ti1 3 0.0000 0.0000 0.3752 1 Ti Ti2 3 0.0000 0.0000 0.6205 1 Mn Mn3 3 0.0000 0.0000 0.2473 1 Mn Mn4 3 0.0000 0.0000 0.7544 1 Fe Fe5 3 0.0000 0.0000 0.5006 1 Fe Fe6 3 0.0000 0.0000 0.9980 1 ]
OQMD
560275
Rb2InRh
data_[Rb8In4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2093] _cell_length_b [8.2093] _cell_length_c [8.2093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2InRh] _chemical_formula_sum '[Rb8 In4 Rh4]' _cell_volume [553.2481] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003107083
Mg3BiN
data_[Mg12Bi4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6965] _cell_length_b [12.8078] _cell_length_c [6.2299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mg3BiN] _chemical_formula_sum '[Mg12 Bi4 N4]' _cell_volume [454.5296] _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 0.0131 0.6114 0.0607 1 Mg Mg1 4 0.1092 0.7500 0.6463 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 N N3 4 0.0496 0.2500 0.0645 1 ]
ALEX_PBE
agm003446003
Sr2TiSe4
data_[Sr4Ti2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0918] _cell_length_b [7.0453] _cell_length_c [8.6651] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0254] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sr2TiSe4] _chemical_formula_sum '[Sr4 Ti2 Se8]' _cell_volume [411.6921] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.2167 0.7500 0.5496 1 Sr Sr1 2 0.2624 0.7500 0.0675 1 Ti Ti2 2 0.2313 0.2500 0.3025 1 Se Se3 4 0.0018 0.0068 0.7608 1 Se Se4 2 0.4096 0.2500 0.5837 1 Se Se5 2 0.4303 0.2500 0.1250 1 ]
OQMD
1514358
Cs2KAg3As2
data_[Cs6K3Ag9As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.4346] _cell_length_b [6.4346] _cell_length_c [21.8984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs2KAg3As2] _chemical_formula_sum '[Cs6 K3 Ag9 As6]' _cell_volume [785.2167] _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 [ Cs Cs0 6 0.0000 0.0000 0.0914 1 K K1 3 -0.0000 -0.0000 0.5000 1 Ag Ag2 9 0.0000 0.5000 0.0000 1 As As3 6 0.0000 0.0000 0.2524 1 ]
ALEX_PBE
agm001199889
CaLaTm2
data_[Ca1La1Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0890] _cell_length_b [5.0890] _cell_length_c [5.2698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLaTm2] _chemical_formula_sum '[Ca1 La1 Tm2]' _cell_volume [136.4765] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 La La1 1 0.5000 0.5000 0.5000 1 Tm Tm2 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm004213872
CrCdTe2
data_[Cr2Cd2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7332] _cell_length_b [3.9115] _cell_length_c [13.4435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CrCdTe2] _chemical_formula_sum '[Cr2 Cd2 Te4]' _cell_volume [196.3043] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.2932 1 Cd Cd1 2 0.0000 0.0000 0.5436 1 Te Te2 2 0.0000 0.0000 0.9445 1 Te Te3 2 0.0000 0.5000 0.7187 1 ]
OQMD
1114958
BeTl2Ni
data_[Be4Tl8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7707] _cell_length_b [6.7707] _cell_length_c [6.7707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeTl2Ni] _chemical_formula_sum '[Be4 Tl8 Ni4]' _cell_volume [310.3886] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Ni Ni3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005722076
VFe2Ir3
data_[V4Fe8Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8391] _cell_length_b [11.5400] _cell_length_c [7.2861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [VFe2Ir3] _chemical_formula_sum '[V4 Fe8 Ir12]' _cell_volume [322.7958] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.1552 0.0000 1 Fe Fe1 4 0.0000 0.1708 0.5000 1 Fe Fe2 2 0.0000 0.5000 0.0000 1 Fe Fe3 2 0.0000 0.5000 0.5000 1 Ir Ir4 8 0.0000 0.3336 0.2422 1 Ir Ir5 4 0.0000 0.0000 0.2526 1 ]
OQMD
1358100
TbTlFeTe3
data_[Tb4Tl4Fe4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.1066] _cell_length_b [4.2244] _cell_length_c [11.5938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbTlFeTe3] _chemical_formula_sum '[Tb4 Tl4 Fe4 Te12]' _cell_volume [788.8543] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0213 0.7500 0.6595 1 Tl Tl1 4 0.2369 0.7500 0.9755 1 Fe Fe2 4 0.0089 0.2500 0.9256 1 Te Te3 4 0.0904 0.2500 0.1194 1 Te Te4 4 0.1041 0.7500 0.4232 1 Te Te5 4 0.1332 0.2500 0.7737 1 ]
ALEX_PBE
agm005858607
Al2VCu2
data_[Al4V2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.6588] _cell_length_b [19.6860] _cell_length_c [2.6410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Al2VCu2] _chemical_formula_sum '[Al4 V2 Cu4]' _cell_volume [138.2329] _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 [ Al Al0 4 0.0000 0.3984 0.5000 1 V V1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.1942 0.0000 1 ]
ALEX_PBE
agm003578634
Zr3PaTe6
data_[Zr6Pa2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.9091] _cell_length_b [4.0192] _cell_length_c [12.4011] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4832] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Zr3PaTe6] _chemical_formula_sum '[Zr6 Pa2 Te12]' _cell_volume [562.9672] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0558 0.7500 0.6321 1 Zr Zr1 2 0.1813 0.2500 0.0126 1 Zr Zr2 2 0.3847 0.7500 0.4300 1 Pa Pa3 2 0.4484 0.7500 0.7918 1 Te Te4 2 0.0148 0.7500 0.8757 1 Te Te5 2 0.1255 0.7500 0.4256 1 Te Te6 2 0.2262 0.2500 0.7833 1 Te Te7 2 0.3069 0.2500 0.2528 1 Te Te8 2 0.3799 0.7500 0.0307 1 Te Te9 2 0.3824 0.2500 0.5948 1 ]
OQMD
875618
NdUCr
data_[Nd4U4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4602] _cell_length_b [6.4602] _cell_length_c [6.4602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdUCr] _chemical_formula_sum '[Nd4 U4 Cr4]' _cell_volume [269.6061] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 U U1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003305903
Ce2Er2Sb3
data_[Ce4Er4Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1382] _cell_length_b [4.4512] _cell_length_c [7.3635] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6465] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Er2Sb3] _chemical_formula_sum '[Ce4 Er4 Sb6]' _cell_volume [456.8435] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1221 0.5000 0.3506 1 Er Er1 4 0.1188 0.0000 0.8839 1 Sb Sb2 4 0.2385 0.5000 0.7547 1 Sb Sb3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004810767
Nd4GeTeI2
data_[Nd4Ge1Te1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8388] _cell_length_b [4.4235] _cell_length_c [7.9718] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7597] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd4GeTeI2] _chemical_formula_sum '[Nd4 Ge1 Te1 I2]' _cell_volume [261.7380] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.2120 0.5000 0.2019 1 Nd Nd1 2 0.2353 0.0000 0.7911 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Te Te3 1 0.5000 0.5000 0.0000 1 I I4 1 0.0000 0.5000 0.5000 1 I I5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004360970
KTe2Br
data_[K1Te2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.3030] _cell_length_b [4.7044] _cell_length_c [9.1995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6416] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [KTe2Br] _chemical_formula_sum '[K1 Te2 Br1]' _cell_volume [186.2138] _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 0.2431 0.5000 0.4003 1 Te Te1 1 0.7556 0.5000 0.7700 1 Te Te2 1 0.7586 0.0000 0.9331 1 Br Br3 1 0.7427 0.0000 0.3966 1 ]
MP
mp-1191414
Y3(ClO3)2
data_[Y6Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.9438] _cell_length_b [13.7784] _cell_length_c [7.5364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Y3(ClO3)2] _chemical_formula_sum '[Y6 Cl4 O12]' _cell_volume [409.5214] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.1466 0.0838 1 Y Y1 2 0.0000 0.5000 0.5947 1 Cl Cl2 4 0.0000 0.1175 0.5782 1 O O3 4 0.0000 0.3193 0.0551 1 O O4 4 0.0000 0.3558 0.7551 1 O O5 2 0.0000 0.0000 0.2333 1 O O6 2 0.0000 0.0000 0.9375 1 ]
ALEX_PBE
agm004103083
TaPtPb2
data_[Ta1Pt1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2684] _cell_length_b [3.2684] _cell_length_c [9.0345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaPtPb2] _chemical_formula_sum '[Ta1 Pt1 Pb2]' _cell_volume [96.5111] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.6968 1 Pt Pt1 1 0.0000 0.0000 0.5475 1 Pb Pb2 1 0.0000 0.0000 0.9511 1 Pb Pb3 1 0.5000 0.5000 0.3046 1 ]
ALEX_PBE
agm005941224
Zn4AgRh3
data_[Zn4Ag1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0813] _cell_length_b [3.0813] _cell_length_c [12.1014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn4AgRh3] _chemical_formula_sum '[Zn4 Ag1 Rh3]' _cell_volume [114.8960] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.1415 1 Zn Zn1 2 0.0000 0.0000 0.3794 1 Ag Ag2 1 0.5000 0.5000 0.0000 1 Rh Rh3 2 0.5000 0.5000 0.2541 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002431042
VC3N
data_[V1C3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4074] _cell_length_b [3.4074] _cell_length_c [3.4074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VC3N] _chemical_formula_sum '[V1 C3 N1]' _cell_volume [39.5606] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1 C C1 3 0.0000 0.5000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003618882
Ca2GeBi
data_[Ca16Ge8Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.1748] _cell_length_b [16.8120] _cell_length_c [6.9939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ca2GeBi] _chemical_formula_sum '[Ca16 Ge8 Bi8]' _cell_volume [1078.7910] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.0000 0.1350 0.2312 1 Ca Ca1 8 0.2500 0.1680 0.7500 1 Ge Ge2 8 0.0000 0.0479 0.8524 1 Bi Bi3 8 0.1863 0.0000 0.5000 1 ]
ALEX_PBE
agm002902498
VZn2W
data_[V4Zn8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.6289] _cell_length_b [3.6289] _cell_length_c [19.1461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [VZn2W] _chemical_formula_sum '[V4 Zn8 W4]' _cell_volume [252.1308] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.5000 1 Zn Zn1 8 0.2495 0.2500 0.6250 1 W W2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-27517
Rb2CoI4
data_[Rb4Co2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.8230] _cell_length_b [8.2601] _cell_length_c [10.5511] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3956] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Rb2CoI4] _chemical_formula_sum '[Rb4 Co2 I8]' _cell_volume [643.1062] _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 0.2032 0.2500 0.4145 1 Rb Rb1 2 0.3001 0.2500 0.9625 1 Co Co2 2 0.3035 0.7500 0.2144 1 I I3 4 0.4854 0.0010 0.7232 1 I I4 2 0.0865 0.7500 0.3534 1 I I5 2 0.1402 0.7500 0.9564 1 ]
ALEX_PBE
agm005634904
Li2Al4Ag3
data_[Li4Al8Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0288] _cell_length_b [4.0194] _cell_length_c [8.4889] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5598] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Al4Ag3] _chemical_formula_sum '[Li4 Al8 Ag6]' _cell_volume [292.0449] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1639 0.5000 0.2232 1 Al Al1 4 0.0030 0.0000 0.3355 1 Al Al2 4 0.1677 0.5000 0.8907 1 Ag Ag3 4 0.1705 0.5000 0.5727 1 Ag Ag4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002336970
BaFePt
data_[Ba2Fe2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.5564] _cell_length_b [4.5564] _cell_length_c [7.3443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaFePt] _chemical_formula_sum '[Ba2 Fe2 Pt2]' _cell_volume [152.4734] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.3336 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Pt Pt2 2 0.0000 0.5000 0.8434 1 ]
ALEX_PBE
agm001392510
EuTmMgTl
data_[Eu4Tm4Mg4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6947] _cell_length_b [7.6947] _cell_length_c [7.6947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuTmMgTl] _chemical_formula_sum '[Eu4 Tm4 Mg4 Tl4]' _cell_volume [455.5855] _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 [ Eu Eu0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.0000 0.0000 0.5000 1 ]
MP
mp-21549
LiCr(GeO3)2
data_[Li4Cr4Ge8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.6892] _cell_length_b [8.8693] _cell_length_c [5.4374] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0805] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiCr(GeO3)2] _chemical_formula_sum '[Li4 Cr4 Ge8 O24]' _cell_volume [455.1461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2583 0.0135 0.0366 1 Cr Cr1 4 0.2517 0.6588 0.0387 1 Ge Ge2 4 0.0467 0.1556 0.2724 1 Ge Ge3 4 0.4455 0.1588 0.6737 1 O O4 4 0.1141 0.5247 0.8278 1 O O5 4 0.1169 0.2085 0.0077 1 O O6 4 0.1427 0.6661 0.3165 1 O O7 4 0.3643 0.6684 0.7591 1 O O8 4 0.3685 0.5045 0.2562 1 O O9 4 0.3870 0.1882 0.3408 1 ]
OQMD
439752
TbEr2Zn
data_[Tb4Er8Zn4] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4620] _cell_length_b [7.4620] _cell_length_c [7.4620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbEr2Zn] _chemical_formula_sum '[Tb4 Er8 Zn4]' _cell_volume [415.5013] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Er Er1 8 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005694098
Sr6CdGe2
data_[Sr24Cd4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.8207] _cell_length_b [10.8295] _cell_length_c [11.5653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr6CdGe2] _chemical_formula_sum '[Sr24 Cd4 Ge8]' _cell_volume [1355.2548] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.0000 0.3035 0.2423 1 Sr Sr1 8 0.1828 0.0000 0.1701 1 Sr Sr2 8 0.2197 0.1779 0.5000 1 Cd Cd3 2 0.0000 0.5000 0.0000 1 Cd Cd4 2 0.0000 0.5000 0.5000 1 Ge Ge5 4 0.0000 0.0000 0.3871 1 Ge Ge6 4 0.0000 0.1558 0.0000 1 ]
ALEX_PBE
agm004607255
CaTb3(SmSe3)2
data_[Ca2Tb6Sm4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0384] _cell_length_b [4.1176] _cell_length_c [8.3162] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaTb3(SmSe3)2] _chemical_formula_sum '[Ca2 Tb6 Sm4 Se12]' _cell_volume [600.8689] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Tb Tb1 4 0.1688 0.0000 0.8289 1 Tb Tb2 2 0.0000 0.5000 0.5000 1 Sm Sm3 4 0.1710 0.0000 0.3413 1 Se Se4 4 0.0007 0.0000 0.7495 1 Se Se5 4 0.1627 0.5000 0.5868 1 Se Se6 4 0.1658 0.5000 0.0775 1 ]
ALEX_SCAN
agm002218889
LiTaI3
data_[Li2Ta2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6c2] _cell_length_a [7.5645] _cell_length_b [7.5645] _cell_length_c [5.5803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [188] _chemical_formula_structural [LiTaI3] _chemical_formula_sum '[Li2 Ta2 I6]' _cell_volume [276.5334] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.5000 1 Ta Ta1 2 0.6667 0.3333 0.0000 1 I I2 6 0.3302 0.0035 0.2500 1 ]
ALEX_PBE
agm003392892
Pr2Er2In
data_[Pr6Er6In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1571] _cell_length_b [5.1571] _cell_length_c [25.0130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2Er2In] _chemical_formula_sum '[Pr6 Er6 In3]' _cell_volume [576.1138] _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 [ Pr Pr0 6 0.0000 0.0000 0.4350 1 Er Er1 6 0.0000 0.0000 0.3000 1 In In2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002310063
CeRu
data_[Ce4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.3487] _cell_length_b [6.9957] _cell_length_c [4.3621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CeRu] _chemical_formula_sum '[Ce4 Ru4]' _cell_volume [163.2215] _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 Ru Ru1 4 0.0000 0.2500 0.9001 1 ]
ALEX_PBE
agm002828566
SnIr2F
data_[Sn4Ir8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.5851] _cell_length_b [3.5851] _cell_length_c [21.7590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SnIr2F] _chemical_formula_sum '[Sn4 Ir8 F4]' _cell_volume [279.6682] _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 [ Sn Sn0 4 0.0000 0.0000 0.0000 1 Ir Ir1 8 0.2486 0.2500 0.6250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002769932
TcNiN2
data_[Tc3Ni3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8309] _cell_length_b [2.8309] _cell_length_c [18.0151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TcNiN2] _chemical_formula_sum '[Tc3 Ni3 N6]' _cell_volume [125.0323] _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 [ Tc Tc0 3 0.0000 0.0000 0.0000 1 Ni Ni1 3 -0.0000 -0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.1061 1 ]
OQMD
823555
Be2TlZn
data_[Be8Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3175] _cell_length_b [6.3175] _cell_length_c [6.3175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Be2TlZn] _chemical_formula_sum '[Be8 Tl4 Zn4]' _cell_volume [252.1313] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Zn Zn3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003745711
Zr4TlC
data_[Zr16Tl4C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.8450] _cell_length_b [13.1441] _cell_length_c [5.6803] _cell_angle_alpha [90.0000] _cell_angle_beta [118.0847] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Zr4TlC] _chemical_formula_sum '[Zr16 Tl4 C4]' _cell_volume [516.7585] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.1407 0.2038 0.1545 1 Zr Zr1 8 0.1942 0.0544 0.6919 1 Tl Tl2 4 0.0000 0.3959 0.7500 1 C C3 4 0.0000 0.0647 0.2500 1 ]
ALEX_PBE
agm002752548
ZnRuI2
data_[Zn4Ru4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2431] _cell_length_b [7.2431] _cell_length_c [7.2431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnRuI2] _chemical_formula_sum '[Zn4 Ru4 I8]' _cell_volume [379.9867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002925198
Cu2SnH2
data_[Cu4Sn2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.1357] _cell_length_b [3.1357] _cell_length_c [12.0483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cu2SnH2] _chemical_formula_sum '[Cu4 Sn2 H4]' _cell_volume [118.4677] _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 [ Cu Cu0 4 0.0000 0.0000 0.3196 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001250414
Ac3Ge5S12
data_[Ac24Ge40S96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.8817] _cell_length_b [15.8817] _cell_length_c [15.8817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ac3Ge5S12] _chemical_formula_sum '[Ac24 Ge40 S96]' _cell_volume [4005.8442] _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 [ Ac Ac0 24 0.0000 0.2500 0.1250 1 Ge Ge1 24 0.0000 0.2500 0.3750 1 Ge Ge2 16 0.0000 0.0000 0.0000 1 S S3 96 0.0330 0.0571 0.6548 1 ]
ALEX_SCAN
agm001588196
TlTcB2W
data_[Tl1Tc1B2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0115] _cell_length_b [4.0115] _cell_length_c [5.4150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlTcB2W] _chemical_formula_sum '[Tl1 Tc1 B2 W1]' _cell_volume [87.1394] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 B B2 2 0.0000 0.5000 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001492625
FeIrW2Br
data_[Fe1Ir1W2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5557] _cell_length_b [4.5557] _cell_length_c [4.5228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeIrW2Br] _chemical_formula_sum '[Fe1 Ir1 W2 Br1]' _cell_volume [93.8689] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001999513
GdCdI2
data_[Gd3Cd3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2704] _cell_length_b [4.2704] _cell_length_c [30.7880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdCdI2] _chemical_formula_sum '[Gd3 Cd3 I6]' _cell_volume [486.2337] _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 [ Gd Gd0 3 0.0000 0.0000 0.0000 1 Cd Cd1 3 -0.0000 -0.0000 0.5000 1 I I2 6 0.0000 0.0000 0.0959 1 ]
OQMD
1223717
YbOs
data_[Yb4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2652] _cell_length_b [6.2652] _cell_length_c [6.2652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbOs] _chemical_formula_sum '[Yb4 Os4]' _cell_volume [245.9246] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.2500 0.2500 0.7500 1 Os Os1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002957875
Zr2BiAs2
data_[Zr4Bi2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8347] _cell_length_b [7.8347] _cell_length_c [3.5276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zr2BiAs2] _chemical_formula_sum '[Zr4 Bi2 As4]' _cell_volume [216.5321] _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 0.1526 0.6526 0.5000 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 As As2 4 0.1363 0.3637 0.0000 1 ]
MP
mp-1222096
Mn2GaCo4Ge
data_[Mn6Ga3Co12Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0505] _cell_length_b [4.0505] _cell_length_c [19.8469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn2GaCo4Ge] _chemical_formula_sum '[Mn6 Ga3 Co12 Ge3]' _cell_volume [281.9960] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 6 0.0000 0.0000 0.2510 1 Ga Ga1 3 0.0000 0.0000 0.0000 1 Co Co2 6 0.0000 0.0000 0.1258 1 Co Co3 6 0.0000 0.0000 0.3759 1 Ge Ge4 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
406407
GdScCu2
data_[Gd4Sc4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6780] _cell_length_b [6.6780] _cell_length_c [6.6780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdScCu2] _chemical_formula_sum '[Gd4 Sc4 Cu8]' _cell_volume [297.8084] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002992945
Mg2Hg2Ge
data_[Mg4Hg4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.0398] _cell_length_b [8.0398] _cell_length_c [3.3820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2Hg2Ge] _chemical_formula_sum '[Mg4 Hg4 Ge2]' _cell_volume [218.6054] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.1658 0.6658 0.5000 1 Hg Hg1 4 0.1349 0.3651 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004123530
Y2RhAu
data_[Y6Rh3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0188] _cell_length_b [4.0188] _cell_length_c [21.1565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2RhAu] _chemical_formula_sum '[Y6 Rh3 Au3]' _cell_volume [295.9180] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.2409 1 Rh Rh1 3 0.0000 0.0000 0.5000 1 Au Au2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_SCAN
agm002242133
SrSiNi
data_[Sr2Si2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9616] _cell_length_b [3.9616] _cell_length_c [8.5346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SrSiNi] _chemical_formula_sum '[Sr2 Si2 Ni2]' _cell_volume [133.9468] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.3036 1 Si Si1 2 0.0000 0.5000 0.8685 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001615410
KSr2TlRh
data_[K1Sr2Tl1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8702] _cell_length_b [5.8702] _cell_length_c [5.4865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KSr2TlRh] _chemical_formula_sum '[K1 Sr2 Tl1 Rh1]' _cell_volume [189.0595] _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 0.5000 0.5000 0.5000 1 Sr Sr1 2 0.0000 0.5000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002176213
NbCl3O
data_[Nb4Cl12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [12.9862] _cell_length_b [3.9167] _cell_length_c [11.0780] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NbCl3O] _chemical_formula_sum '[Nb4 Cl12 O4]' _cell_volume [492.2302] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1215 0.9473 0.6949 1 Cl Cl1 4 0.1000 0.9964 0.8868 1 Cl Cl2 4 0.1002 0.0039 0.4548 1 Cl Cl3 4 0.1793 0.4972 0.2157 1 O O4 4 0.1109 0.4861 0.6779 1 ]
ALEX_PBE
agm003551944
HoPd3Au4
data_[Ho2Pd6Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1530] _cell_length_b [4.1530] _cell_length_c [16.5183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HoPd3Au4] _chemical_formula_sum '[Ho2 Pd6 Au8]' _cell_volume [284.8956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.0000 0.2528 1 Pd Pd2 2 0.0000 0.0000 0.5000 1 Au Au3 8 0.0000 0.5000 0.1300 1 ]