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alldb_clean

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759
8.78k
ALEX_PBE
agm001432552
KSrCrIn2
data_[K1Sr1Cr1In2] 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 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1831] _cell_length_b [6.1831] _cell_length_c [6.6459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KSrCrIn2] _chemical_formula_sum '[K1 Sr1 Cr1 In2]' _cell_volume [254.0795] _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 Sr Sr1 1 0.0000 0.0000 0.0000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 In In3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005629980
Er5Tm3Th2
data_[Er20Tm12Th8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.5517] _cell_length_b [16.5594] _cell_length_c [8.9917] _cell_angle_alpha [90.0000] _cell_angle_beta [125.9231] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Er5Tm3Th2] _chemical_formula_sum '[Er20 Tm12 Th8]' _cell_volume [1272.3061] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2473 0.3726 0.2507 1 Er Er1 4 0.0000 0.0311 0.2500 1 Er Er2 4 0.0000 0.2227 0.2500 1 Er Er3 4 0.0000 0.4737 0.7500 1 Tm Tm4 8 0.1474 0.3742 0.5455 1 Tm Tm5 4 0.0000 0.2822 0.7500 1 Th Th6 8 0.1369 0.1256 0.0233 1 ]
ALEX_PBE
agm005463721
KCa4Ir
data_[K4Ca16Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4397] _cell_length_b [9.4397] _cell_length_c [9.4397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KCa4Ir] _chemical_formula_sum '[K4 Ca16 Ir4]' _cell_volume [841.1444] _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 0.0000 1 Ca Ca1 16 0.1232 0.1232 0.6232 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001359253
GdZrCoNi
data_[Gd4Zr4Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5882] _cell_length_b [6.5882] _cell_length_c [6.5882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdZrCoNi] _chemical_formula_sum '[Gd4 Zr4 Co4 Ni4]' _cell_volume [285.9558] _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 Zr Zr1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006082677
Pa4ReSe3
data_[Pa8Re2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.4072] _cell_length_b [11.5699] _cell_length_c [3.9571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pa4ReSe3] _chemical_formula_sum '[Pa8 Re2 Se6]' _cell_volume [384.9076] _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 [ Pa Pa0 4 0.0000 0.2405 0.5000 1 Pa Pa1 4 0.2294 0.0000 0.0000 1 Re Re2 2 0.0000 0.0000 0.5000 1 Se Se3 4 0.2500 0.2500 0.0000 1 Se Se4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005502140
Ta4Cr5
data_[Ta8Cr10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.2226] _cell_length_b [9.2226] _cell_length_c [3.1034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta4Cr5] _chemical_formula_sum '[Ta8 Cr10]' _cell_volume [263.9651] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.0000 0.3170 0.0000 1 Cr Cr1 8 0.1639 0.1639 0.5000 1 Cr Cr2 2 0.0000 0.0000 0.0000 1 ]
OQMD
1412353
KAs4O6F
data_[K1As4O6F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.2492] _cell_length_b [5.2492] _cell_length_c [8.5548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [KAs4O6F] _chemical_formula_sum '[K1 As4 O6 F1]' _cell_volume [204.1414] _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 As As1 4 0.3333 0.6667 0.2013 1 O O2 6 0.0000 0.5000 0.3192 1 F F3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001474563
LaY2TiBi
data_[La1Y2Ti1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6822] _cell_length_b [5.6822] _cell_length_c [4.7860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaY2TiBi] _chemical_formula_sum '[La1 Y2 Ti1 Bi1]' _cell_volume [154.5293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Ti Ti2 1 0.0000 0.0000 0.5000 1 Bi Bi3 1 0.5000 0.5000 0.5000 1 ]
MP
mp-1219682
RbNb3(PO5)3
data_[Rb4Nb12P12O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5585] _cell_length_b [15.0246] _cell_length_c [15.0565] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7535] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [RbNb3(PO5)3] _chemical_formula_sum '[Rb4 Nb12 P12 O60]' _cell_volume [1336.2675] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0538 0.1731 0.5102 1 Nb Nb1 4 0.3078 0.7257 0.3088 1 Nb Nb2 4 0.3581 0.5244 0.8586 1 Nb Nb3 4 0.4383 0.1128 0.9378 1 P P4 4 0.1265 0.6194 0.6265 1 P P5 4 0.2079 0.5054 0.2079 1 P P6 4 0.2713 0.2032 0.2711 1 O O7 4 0.0156 0.2210 0.2038 1 O O8 4 0.0445 0.5178 0.8582 1 O O9 4 0.1306 0.1130 0.9402 1 O O10 4 0.1705 0.7144 0.6706 1 O O11 4 0.2042 0.5457 0.7043 1 O O12 4 0.2312 0.6055 0.2313 1 O O13 4 0.2505 0.6128 0.5598 1 O O14 4 0.3005 0.0524 0.8006 1 O O15 4 0.3111 0.1078 0.3113 1 O O16 4 0.3285 0.0179 0.6419 1 O O17 4 0.3596 0.2332 0.8601 1 O O18 4 0.3659 0.6523 0.8650 1 O O19 4 0.3921 0.2210 0.2037 1 O O20 4 0.4373 0.6754 0.4368 1 O O21 2 0.5000 0.0000 0.0000 1 O O22 2 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm001775132
HgAsPS2
data_[Hg1As1P1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7151] _cell_length_b [4.7151] _cell_length_c [4.9660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HgAsPS2] _chemical_formula_sum '[Hg1 As1 P1 S2]' _cell_volume [110.4040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004717474
Pr8Co3RuCl4
data_[Pr24Co9Ru3Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9997] _cell_length_b [7.9997] _cell_length_c [23.0173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr8Co3RuCl4] _chemical_formula_sum '[Pr24 Co9 Ru3 Cl12]' _cell_volume [1275.6546] _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 18 0.0032 0.5016 0.2650 1 Pr Pr1 6 0.0000 0.0000 0.2673 1 Co Co2 9 0.0000 0.5000 0.0000 1 Ru Ru3 3 -0.0000 -0.0000 0.0000 1 Cl Cl4 9 0.0000 0.5000 0.5000 1 Cl Cl5 3 -0.0000 -0.0000 0.5000 1 ]
MP
mp-1123
HgS
data_[Hg4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0074] _cell_length_b [6.0074] _cell_length_c [6.0074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HgS] _chemical_formula_sum '[Hg4 S4]' _cell_volume [216.7963] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.0000 0.0000 1 S S1 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003588192
KCd3Hg8
data_[K1Cd3Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.9441] _cell_length_b [5.9441] _cell_length_c [10.9884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [KCd3Hg8] _chemical_formula_sum '[K1 Cd3 Hg8]' _cell_volume [336.2260] _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 Cd Cd1 2 0.3333 0.6667 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.3418 0.7596 1 Hg Hg4 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001200317
CaZn2Bi
data_[Ca1Zn2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4724] _cell_length_b [4.4724] _cell_length_c [4.7190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaZn2Bi] _chemical_formula_sum '[Ca1 Zn2 Bi1]' _cell_volume [94.3888] _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 Zn Zn1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006049358
La(Sm3Se4)2
data_[La4Sm24Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.7974] _cell_length_b [11.7974] _cell_length_c [11.7974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La(Sm3Se4)2] _chemical_formula_sum '[La4 Sm24 Se32]' _cell_volume [1641.9595] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Sm Sm1 24 0.0000 0.2500 0.2500 1 Se Se2 24 0.0000 0.0000 0.2577 1 Se Se3 8 0.2500 0.2500 0.2500 1 ]
OQMD
343954
Ce3Nd
data_[Ce3Nd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2645] _cell_length_b [5.2645] _cell_length_c [5.2645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ce3Nd] _chemical_formula_sum '[Ce3 Nd1]' _cell_volume [145.9067] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.5000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003409764
CsHo2S3
data_[Cs1Ho2S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.1514] _cell_length_b [7.1514] _cell_length_c [3.6357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CsHo2S3] _chemical_formula_sum '[Cs1 Ho2 S3]' _cell_volume [161.0300] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Ho Ho1 2 0.3333 0.6667 0.0000 1 S S2 3 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm001688655
MgPAuCl2
data_[Mg1P1Au1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8945] _cell_length_b [4.8945] _cell_length_c [4.9235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgPAuCl2] _chemical_formula_sum '[Mg1 P1 Au1 Cl2]' _cell_volume [117.9504] _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 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
MP
mp-1192695
Mn5SiC
data_[Mn40Si8C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.0825] _cell_length_b [7.7969] _cell_length_c [7.5048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Mn5SiC] _chemical_formula_sum '[Mn40 Si8 C8]' _cell_volume [589.9690] _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 [ Mn Mn0 8 0.1172 0.1776 0.6909 1 Mn Mn1 8 0.1249 0.0032 0.4398 1 Mn Mn2 8 0.1506 0.3338 0.0021 1 Mn Mn3 8 0.1511 0.3379 0.3746 1 Mn Mn4 4 0.0000 0.1391 0.1903 1 Mn Mn5 4 0.0000 0.4596 0.6769 1 Si Si6 8 0.2454 0.4189 0.6885 1 C C7 4 0.0000 0.1928 0.9078 1 C C8 4 0.0000 0.2018 0.4746 1 ]
ALEX_PBE
agm005550255
Cd2In2Ga15
data_[Cd6In6Ga45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9705] _cell_length_b [8.9705] _cell_length_c [17.0562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cd2In2Ga15] _chemical_formula_sum '[Cd6 In6 Ga45]' _cell_volume [1188.6273] _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 [ Cd Cd0 6 0.0000 0.0000 0.1020 1 In In1 6 0.0000 0.0000 0.3028 1 Ga Ga2 18 0.0000 0.2994 0.0000 1 Ga Ga3 18 0.0529 0.5264 0.1190 1 Ga Ga4 9 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001081852
Sm4HPt2
data_[Sm8H2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6565] _cell_length_b [4.6565] _cell_length_c [15.0807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm4HPt2] _chemical_formula_sum '[Sm8 H2 Pt4]' _cell_volume [326.9973] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.1866 1 Sm Sm1 4 0.0000 0.5000 0.0000 1 H H2 2 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.3690 1 ]
ALEX_PBE
agm003665556
Tb4Y7Th
data_[Tb8Y14Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1473] _cell_length_b [5.9328] _cell_length_c [12.7485] _cell_angle_alpha [90.0000] _cell_angle_beta [118.2720] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4Y7Th] _chemical_formula_sum '[Tb8 Y14 Th2]' _cell_volume [809.1562] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1399 0.5000 0.7758 1 Tb Tb1 4 0.2417 0.0000 0.6781 1 Y Y2 4 0.0613 0.0000 0.3210 1 Y Y3 4 0.1330 0.5000 0.4999 1 Y Y4 4 0.2132 0.0000 0.9228 1 Y Y5 2 0.0000 0.5000 0.0000 1 Th Th6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005211304
PrThTlHg
data_[Pr1Th1Tl1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5941] _cell_length_b [3.5941] _cell_length_c [8.9174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PrThTlHg] _chemical_formula_sum '[Pr1 Th1 Tl1 Hg1]' _cell_volume [115.1933] _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 [ Pr Pr0 1 0.0000 0.0000 0.8625 1 Th Th1 1 0.0000 0.0000 0.3503 1 Tl Tl2 1 0.5000 0.5000 0.6083 1 Hg Hg3 1 0.5000 0.5000 0.1068 1 ]
ALEX_PBE
agm005757801
Pr6CN2
data_[Pr12C2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.8273] _cell_length_b [3.7057] _cell_length_c [7.7889] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3762] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6CN2] _chemical_formula_sum '[Pr12 C2 N4]' _cell_volume [463.5335] _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 4 0.0084 0.0000 0.2344 1 Pr Pr1 4 0.1608 0.5000 0.1047 1 Pr Pr2 4 0.1747 0.5000 0.5631 1 C C3 2 0.0000 0.5000 0.0000 1 N N4 4 0.1682 0.0000 0.3353 1 ]
ALEX_SCAN
agm002968149
Tl2CdSb2
data_[Tl4Cd2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4404] _cell_length_b [7.4404] _cell_length_c [5.3568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tl2CdSb2] _chemical_formula_sum '[Tl4 Cd2 Sb4]' _cell_volume [296.5476] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1727 0.6727 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.1357 0.3643 0.0000 1 ]
ALEX_PBE
agm004011326
ScOs2Cl
data_[Sc2Os4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8983] _cell_length_b [2.9112] _cell_length_c [4.2079] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8572] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScOs2Cl] _chemical_formula_sum '[Sc2 Os4 Cl2]' _cell_volume [133.0258] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Os Os1 4 0.2145 0.5000 0.7257 1 Cl Cl2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003547672
Cs(GeTe)3
data_[Cs6Ge18Te18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.3499] _cell_length_b [9.3499] _cell_length_c [20.8844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cs(GeTe)3] _chemical_formula_sum '[Cs6 Ge18 Te18]' _cell_volume [1581.1344] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 6 0.0000 0.0000 0.3325 1 Ge Ge1 18 0.0055 0.6484 0.2203 1 Te Te2 18 0.0108 0.2774 0.9038 1 ]
ALEX_SCAN
agm002595454
SrYSe3
data_[Sr1Y1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4219] _cell_length_b [5.4219] _cell_length_c [5.4219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrYSe3] _chemical_formula_sum '[Sr1 Y1 Se3]' _cell_volume [159.3890] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.5000 0.5000 0.5000 1 Se Se2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004986365
Mg2IrPdO6
data_[Mg2Ir1Pd1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.5437] _cell_length_b [5.5437] _cell_length_c [4.3853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mg2IrPdO6] _chemical_formula_sum '[Mg2 Ir1 Pd1 O6]' _cell_volume [134.7732] _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 2 0.0000 0.5000 0.9134 1 Ir Ir1 1 0.0000 0.0000 0.6155 1 Pd Pd2 1 0.5000 0.5000 0.6322 1 O O3 4 0.2379 0.2379 0.7501 1 O O4 1 0.0000 0.0000 0.2044 1 O O5 1 0.5000 0.5000 0.1675 1 ]
ALEX_PBE
agm004538700
Pr2MgP3Pd4
data_[Pr2Mg1P3Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1534] _cell_length_b [4.1534] _cell_length_c [10.6542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2MgP3Pd4] _chemical_formula_sum '[Pr2 Mg1 P3 Pd4]' _cell_volume [183.7894] _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 [ Pr Pr0 2 0.0000 0.5000 0.7293 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.3648 1 P P3 1 0.5000 0.5000 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.1417 1 Pd Pd5 1 0.0000 0.0000 0.5000 1 Pd Pd6 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-471209
GaPS
data_[Ga1P1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7925] _cell_length_b [3.7925] _cell_length_c [2.8129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [GaPS] _chemical_formula_sum '[Ga1 P1 S1]' _cell_volume [35.0369] _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 [ Ga Ga0 1 0.3333 0.6667 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 S S2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm003433257
V3HRh2
data_[V12H4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.1542] _cell_length_b [11.8016] _cell_length_c [6.1266] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7978] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V3HRh2] _chemical_formula_sum '[V12 H4 Rh8]' _cell_volume [296.8273] _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 8 0.1049 0.1811 0.3035 1 V V1 4 0.0094 0.5000 0.2690 1 H H2 4 0.0000 0.2850 0.5000 1 Rh Rh3 4 0.0000 0.3336 0.0000 1 Rh Rh4 2 0.0000 0.0000 0.0000 1 Rh Rh5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002816098
NiMo2Cl
data_[Ni4Mo8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.6948] _cell_length_b [3.6948] _cell_length_c [18.3949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NiMo2Cl] _chemical_formula_sum '[Ni4 Mo8 Cl4]' _cell_volume [251.1157] _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 [ Ni Ni0 4 0.0000 0.0000 0.0000 1 Mo Mo1 8 0.2362 0.2500 0.1250 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002888219
ScTiIn2
data_[Sc4Ti4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8029] _cell_length_b [7.8029] _cell_length_c [6.0716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScTiIn2] _chemical_formula_sum '[Sc4 Ti4 In8]' _cell_volume [369.6719] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 In In2 8 0.2375 0.2500 0.1250 1 ]
ALEX_PBE
agm001144248
NaAcTl2
data_[Na1Ac1Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9528] _cell_length_b [3.9528] _cell_length_c [8.0168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaAcTl2] _chemical_formula_sum '[Na1 Ac1 Tl2]' _cell_volume [125.2596] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.0000 1 Ac Ac1 1 0.5000 0.5000 0.5000 1 Tl Tl2 2 0.0000 0.0000 0.2216 1 ]
ALEX_PBE
agm004372160
KAs2Pb
data_[K2As4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.6365] _cell_length_b [4.6365] _cell_length_c [9.7583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KAs2Pb] _chemical_formula_sum '[K2 As4 Pb2]' _cell_volume [209.7791] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.2500 1 As As1 2 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.7500 1 Pb Pb3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001664293
CoCu2AgN
data_[Co1Cu2Ag1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9970] _cell_length_b [3.9970] _cell_length_c [3.6966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoCu2AgN] _chemical_formula_sum '[Co1 Cu2 Ag1 N1]' _cell_volume [59.0567] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
OQMD
445978
RbLi2Cr
data_[Rb4Li8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7310] _cell_length_b [7.7310] _cell_length_c [7.7310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbLi2Cr] _chemical_formula_sum '[Rb4 Li8 Cr4]' _cell_volume [462.0767] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Li Li1 8 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003895851
LaAlTe
data_[La2Al2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7813] _cell_length_b [3.7813] _cell_length_c [10.7537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaAlTe] _chemical_formula_sum '[La2 Al2 Te2]' _cell_volume [153.7597] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.3330 1 Al Al1 2 0.0000 0.0000 0.0203 1 Te Te2 2 0.0000 0.0000 0.6467 1 ]
ALEX_PBE
agm005137156
La2DyHo2Cd5
data_[La4Dy2Ho4Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.7261] _cell_length_b [10.7261] _cell_length_c [4.7791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2DyHo2Cd5] _chemical_formula_sum '[La4 Dy2 Ho4 Cd10]' _cell_volume [549.8299] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1756 0.3244 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.1231 0.6231 0.0000 1 Cd Cd3 8 0.0670 0.8051 0.5000 1 Cd Cd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005664979
In2GaAu3
data_[In8Ga4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [12.0987] _cell_length_b [7.4951] _cell_length_c [5.7567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [In2GaAu3] _chemical_formula_sum '[In8 Ga4 Au12]' _cell_volume [522.0200] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.1769 0.3294 0.7500 1 Ga Ga1 4 0.0000 0.1977 0.2500 1 Au Au2 8 0.1439 0.0000 0.0000 1 Au Au3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004116975
CoSi2Rh
data_[Co2Si4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.3664] _cell_length_b [2.9380] _cell_length_c [4.1089] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2654] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CoSi2Rh] _chemical_formula_sum '[Co2 Si4 Rh2]' _cell_volume [97.8841] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0130 0.5000 0.5869 1 Si Si1 2 0.0014 0.0000 0.0408 1 Si Si2 2 0.2440 0.0000 0.6867 1 Rh Rh3 2 0.2416 0.5000 0.1856 1 ]
ALEX_PBE
agm002132845
UAg2
data_[U1Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.9804] _cell_length_b [4.9804] _cell_length_c [2.9330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [UAg2] _chemical_formula_sum '[U1 Ag2]' _cell_volume [63.0044] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm002254061
Ba2AsI2
data_[Ba2As1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.8899] _cell_length_b [4.8899] _cell_length_c [11.9548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba2AsI2] _chemical_formula_sum '[Ba2 As1 I2]' _cell_volume [247.5536] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.8302 1 As As1 1 0.0000 0.0000 0.0000 1 I I2 2 0.3333 0.6667 0.3342 1 ]
OQMD
392145
SmV2Co
data_[Sm4V8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2444] _cell_length_b [6.2444] _cell_length_c [6.2444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmV2Co] _chemical_formula_sum '[Sm4 V8 Co4]' _cell_volume [243.4819] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 V V1 8 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004014191
ReAs2Cl
data_[Re4As8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4049] _cell_length_b [6.4049] _cell_length_c [6.4049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ReAs2Cl] _chemical_formula_sum '[Re4 As8 Cl4]' _cell_volume [262.7527] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.2500 0.2500 0.7500 1 As As1 4 0.0000 0.0000 0.0000 1 As As2 4 0.2500 0.2500 0.2500 1 Cl Cl3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003136875
TlAgS2
data_[Tl1Ag1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.9595] _cell_length_b [3.9595] _cell_length_c [6.9318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TlAgS2] _chemical_formula_sum '[Tl1 Ag1 S2]' _cell_volume [94.1148] _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 0.9911 1 Ag Ag1 1 0.3333 0.6667 0.4354 1 S S2 1 0.3333 0.6667 0.7882 1 S S3 1 0.6667 0.3333 0.2402 1 ]
ALEX_PBE
agm001561035
LaCu2SbS
data_[La1Cu2Sb1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6817] _cell_length_b [4.6817] _cell_length_c [5.6066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaCu2SbS] _chemical_formula_sum '[La1 Cu2 Sb1 S1]' _cell_volume [122.8867] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004161789
CdPt2Br
data_[Cd4Pt8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7020] _cell_length_b [6.7020] _cell_length_c [6.7020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdPt2Br] _chemical_formula_sum '[Cd4 Pt8 Br4]' _cell_volume [301.0302] _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 [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 Br Br3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002897188
Ti2CoTc
data_[Ti8Co4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6077] _cell_length_b [6.6077] _cell_length_c [5.4545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ti2CoTc] _chemical_formula_sum '[Ti8 Co4 Tc4]' _cell_volume [238.1540] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2289 0.2500 0.6250 1 Co Co1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-305211
CaCoO
data_[Ca1Co1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaCoO] _chemical_formula_sum '[Ca1 Co1 O1]' _cell_volume [151.7412] _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 0.2021 1 Co Co1 1 0.0000 0.0000 0.0000 1 O O2 1 0.0000 0.0000 0.8481 1 ]
ALEX_PBE
agm005126201
Pr2HoCo
data_[Pr6Ho3Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8522] _cell_length_b [3.8522] _cell_length_c [27.7324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pr2HoCo] _chemical_formula_sum '[Pr6 Ho3 Co3]' _cell_volume [356.3928] _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 3 0.0000 0.0000 0.0590 1 Pr Pr1 3 0.0000 0.0000 0.2743 1 Ho Ho2 3 0.0000 0.0000 0.5004 1 Co Co3 3 0.0000 0.0000 0.6663 1 ]
ALEX_PBE
agm004932565
LiAc2BePd6
data_[Li3Ac6Be3Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0681] _cell_length_b [6.0681] _cell_length_c [18.2872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiAc2BePd6] _chemical_formula_sum '[Li3 Ac6 Be3 Pd18]' _cell_volume [583.1520] _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 [ Li Li0 3 -0.0000 -0.0000 0.0000 1 Ac Ac1 6 0.0000 0.0000 0.2629 1 Be Be2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 18 0.0130 0.5065 0.7655 1 ]
ALEX_PBE
agm002796027
Ti2BiB
data_[Ti8Bi4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8458] _cell_length_b [6.8458] _cell_length_c [6.0085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ti2BiB] _chemical_formula_sum '[Ti8 Bi4 B4]' _cell_volume [281.5871] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.1661 0.2500 0.6250 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003680053
Ac7Tl5Pb
data_[Ac14Tl10Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.9778] _cell_length_b [11.8759] _cell_length_c [11.8199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ac7Tl5Pb] _chemical_formula_sum '[Ac14 Tl10 Pb2]' _cell_volume [979.4868] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.3194 0.9938 1 Ac Ac1 4 0.0000 0.3312 0.4630 1 Ac Ac2 2 0.0000 0.0000 0.3794 1 Ac Ac3 2 0.0000 0.0000 0.7727 1 Ac Ac4 2 0.0000 0.5000 0.7173 1 Tl Tl5 8 0.2500 0.2569 0.7310 1 Tl Tl6 2 0.0000 0.5000 0.2213 1 Pb Pb7 2 0.0000 0.0000 0.0717 1 ]
ALEX_PBE
agm005642395
Ho4Tm2Se9
data_[Ho8Tm4Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [7.1438] _cell_length_b [7.1438] _cell_length_c [19.3708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [Ho4Tm2Se9] _chemical_formula_sum '[Ho8 Tm4 Se18]' _cell_volume [856.1176] _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 4 0.3333 0.6667 0.0146 1 Ho Ho1 4 0.3333 0.6667 0.8190 1 Tm Tm2 4 0.0000 0.0000 0.1532 1 Se Se3 12 0.0234 0.3558 0.4166 1 Se Se4 6 0.0000 0.3073 0.7500 1 ]
OQMD
1612368
YTiMo2C3
data_[Y2Ti2Mo4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.2636] _cell_length_b [3.2535] _cell_length_c [5.4604] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1253] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [YTiMo2C3] _chemical_formula_sum '[Y2 Ti2 Mo4 C6]' _cell_volume [185.3648] _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 0.3857 0.0000 0.6917 1 Ti Ti1 2 0.1271 0.5000 0.3062 1 Mo Mo2 2 0.1416 0.0000 0.8442 1 Mo Mo3 2 0.3539 0.5000 0.1455 1 C C4 2 0.0097 0.0000 0.0401 1 C C5 2 0.2238 0.5000 0.7300 1 C C6 2 0.2583 0.0000 0.2423 1 ]
ALEX_PBE
agm004765311
K2PmCoO4
data_[K4Pm2Co2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.1066] _cell_length_b [6.1066] _cell_length_c [7.2901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [K2PmCoO4] _chemical_formula_sum '[K4 Pm2 Co2 O8]' _cell_volume [271.8546] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 K K1 2 0.0000 0.5000 0.7500 1 Pm Pm2 2 0.0000 0.0000 0.5000 1 Co Co3 2 0.0000 0.5000 0.2500 1 O O4 8 0.1612 0.7416 0.3272 1 ]
ALEX_PBE
agm004467627
ScB
data_[Sc6B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8454] _cell_length_b [9.9465] _cell_length_c [4.8368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ScB] _chemical_formula_sum '[Sc6 B6]' _cell_volume [184.9969] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.1941 0.8190 1 Sc Sc1 2 0.0000 0.5000 0.6897 1 B B2 4 0.0000 0.1405 0.3239 1 B B3 2 0.0000 0.0000 0.5225 1 ]
ALEX_PBE
agm003378812
Tb4Ho3Zn4
data_[Tb8Ho6Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0907] _cell_length_b [6.9198] _cell_length_c [16.1756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb4Ho3Zn4] _chemical_formula_sum '[Tb8 Ho6 Zn8]' _cell_volume [569.8043] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.2680 0.3212 1 Ho Ho1 4 0.0000 0.5000 0.1007 1 Ho Ho2 2 0.0000 0.0000 0.0000 1 Zn Zn3 4 0.0000 0.0000 0.1798 1 Zn Zn4 4 0.0000 0.1839 0.5000 1 ]
ALEX_PBE
agm004912058
YMg2TlCl8
data_[Y1Mg2Tl1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4842] _cell_length_b [6.4918] _cell_length_c [8.9417] _cell_angle_alpha [79.1580] _cell_angle_beta [78.7269] _cell_angle_gamma [78.7505] _symmetry_Int_Tables_number [2] _chemical_formula_structural [YMg2TlCl8] _chemical_formula_sum '[Y1 Mg2 Tl1 Cl8]' _cell_volume [357.6156] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.4508 0.4550 0.7130 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.2100 0.7584 0.2180 1 Cl Cl4 2 0.2578 0.8044 0.7772 1 Cl Cl5 2 0.2589 0.2788 0.9533 1 Cl Cl6 2 0.3237 0.3427 0.5111 1 ]
OQMD
306032
RbHf
data_[Rb1Hf1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1054] _cell_length_b [4.1054] _cell_length_c [4.1054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbHf] _chemical_formula_sum '[Rb1 Hf1]' _cell_volume [69.1929] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001468197
VFe2NiC
data_[V1Fe2Ni1C1] 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 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1916] _cell_length_b [4.1916] _cell_length_c [4.3098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VFe2NiC] _chemical_formula_sum '[V1 Fe2 Ni1 C1]' _cell_volume [75.7191] _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 Fe Fe1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004831320
CeNp2US4
data_[Ce1Np2U1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6898] _cell_length_b [3.8809] _cell_length_c [6.9285] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0925] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeNp2US4] _chemical_formula_sum '[Ce1 Np2 U1 S4]' _cell_volume [169.9847] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Np Np1 1 0.5000 0.0000 0.5000 1 Np Np2 1 0.5000 0.5000 0.0000 1 U U3 1 0.0000 0.5000 0.5000 1 S S4 2 0.2523 0.0000 0.7470 1 S S5 2 0.2553 0.5000 0.2572 1 ]
ALEX_PBE
agm001300560
NaErPtAu
data_[Na4Er4Pt4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8896] _cell_length_b [6.8896] _cell_length_c [6.8896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaErPtAu] _chemical_formula_sum '[Na4 Er4 Pt4 Au4]' _cell_volume [327.0206] _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 Er Er1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001071725
K(CuAg2)2
data_[K2Cu4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3466] _cell_length_b [5.3466] _cell_length_c [14.0671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K(CuAg2)2] _chemical_formula_sum '[K2 Cu4 Ag8]' _cell_volume [402.1208] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.4187 1 Ag Ag2 4 0.0000 0.0000 0.2405 1 Ag Ag3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001005466
CeDyO
data_[Ce4Dy4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5254] _cell_length_b [23.2502] _cell_length_c [3.7048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeDyO] _chemical_formula_sum '[Ce4 Dy4 O4]' _cell_volume [303.6650] _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 0.0439 0.7500 1 Dy Dy1 4 0.0000 0.1866 0.2500 1 O O2 4 0.0000 0.1380 0.7500 1 ]
ALEX_SCAN
agm002281080
LaI2
data_[La1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2010] _cell_length_b [4.2010] _cell_length_c [7.5790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LaI2] _chemical_formula_sum '[La1 I2]' _cell_volume [115.8369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 I I1 2 0.3333 0.6667 0.2757 1 ]
OQMD
833613
LaNpGa
data_[La4Np4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7491] _cell_length_b [6.7491] _cell_length_c [6.7491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaNpGa] _chemical_formula_sum '[La4 Np4 Ga4]' _cell_volume [307.4250] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Np Np1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005056620
Ti4SnSbH
data_[Ti16Sn4Sb4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5656] _cell_length_b [14.8462] _cell_length_c [5.5675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ti4SnSbH] _chemical_formula_sum '[Ti16 Sn4 Sb4 H4]' _cell_volume [460.0313] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2500 0.2500 0.0000 1 Ti Ti1 4 0.0000 0.0790 0.2500 1 Ti Ti2 4 0.0000 0.4205 0.2500 1 Sn Sn3 4 0.0000 0.3913 0.7500 1 Sb Sb4 4 0.0000 0.1103 0.7500 1 H H5 4 0.0000 0.2150 0.2500 1 ]
ALEX_PBE
agm003568446
Cu3AsO6
data_[Cu18As6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.3796] _cell_length_b [8.3796] _cell_length_c [10.4125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cu3AsO6] _chemical_formula_sum '[Cu18 As6 O36]' _cell_volume [633.1818] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 18 0.0485 0.7911 0.7062 1 As As1 3 -0.0000 0.0000 0.5000 1 As As2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0388 0.8487 0.3865 1 O O4 18 0.0453 0.8403 0.9027 1 ]
ALEX_PBE
agm004724648
LaSm4Th3Se8
data_[La3Sm12Th9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3198] _cell_length_b [8.3198] _cell_length_c [20.9562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaSm4Th3Se8] _chemical_formula_sum '[La3 Sm12 Th9 Se24]' _cell_volume [1256.2337] _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 [ La La0 3 -0.0000 -0.0000 0.0000 1 Sm Sm1 9 0.0000 0.5000 0.5000 1 Sm Sm2 3 -0.0000 -0.0000 0.5000 1 Th Th3 9 0.0000 0.5000 0.0000 1 Se Se4 18 0.0024 0.5012 0.2476 1 Se Se5 6 0.0000 0.0000 0.2480 1 ]
ALEX_PBE
agm005015359
PuUTeSe2
data_[Pu2U2Te2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.4731] _cell_length_b [4.4731] _cell_length_c [13.5998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuUTeSe2] _chemical_formula_sum '[Pu2 U2 Te2 Se4]' _cell_volume [272.1158] _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 [ Pu Pu0 2 0.0000 0.0000 0.8826 1 U U1 2 0.0000 0.0000 0.1202 1 Te Te2 2 0.0000 0.0000 0.5024 1 Se Se3 4 0.0000 0.5000 0.2474 1 ]
MP
mp-1224428
Hf3SiMo8
data_[Hf3Si1Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.3439] _cell_length_b [5.3439] _cell_length_c [8.5556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Hf3SiMo8] _chemical_formula_sum '[Hf3 Si1 Mo8]' _cell_volume [211.5893] _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 0.0000 0.0000 0.9377 1 Hf Hf1 1 0.3333 0.6667 0.0618 1 Hf Hf2 1 0.3333 0.6667 0.4423 1 Si Si3 1 0.0000 0.0000 0.5646 1 Mo Mo4 3 0.0085 0.5042 0.7458 1 Mo Mo5 3 0.3252 0.1626 0.2533 1 Mo Mo6 1 0.6667 0.3333 0.4986 1 Mo Mo7 1 0.6667 0.3333 0.9978 1 ]
ALEX_PBE
agm003020227
La2Sn2I
data_[La4Sn4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.7738] _cell_length_b [8.7738] _cell_length_c [4.4046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2Sn2I] _chemical_formula_sum '[La4 Sn4 I2]' _cell_volume [339.0661] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1788 0.3212 0.0000 1 Sn Sn1 4 0.1147 0.6147 0.5000 1 I I2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004663293
Th3Ge6Ru2Au
data_[Th3Ge6Ru2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2277] _cell_length_b [6.2277] _cell_length_c [7.6630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Th3Ge6Ru2Au] _chemical_formula_sum '[Th3 Ge6 Ru2 Au1]' _cell_volume [257.3870] _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 [ Th Th0 2 0.3333 0.6667 0.6599 1 Th Th1 1 0.0000 0.0000 0.0000 1 Ge Ge2 6 0.1954 0.3908 0.2770 1 Ru Ru3 2 0.3333 0.6667 0.9993 1 Au Au4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005154146
PmPr5Dy2Y
data_[Pm4Pr20Dy8Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7037] _cell_length_b [20.7198] _cell_length_c [10.7817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PmPr5Dy2Y] _chemical_formula_sum '[Pm4 Pr20 Dy8 Y4]' _cell_volume [1274.1615] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0147 0.0191 1 Pm Pm1 4 0.0000 0.2006 0.0097 1 Pr Pr2 4 0.0000 0.2794 0.3107 1 Pr Pr3 4 0.0000 0.2950 0.7039 1 Pr Pr4 4 0.0000 0.3882 0.0242 1 Pr Pr5 4 0.0000 0.4814 0.7447 1 Dy Dy6 4 0.0000 0.1118 0.7385 1 Dy Dy7 4 0.0000 0.1160 0.3119 1 Y Y8 4 0.0000 0.4076 0.4613 1 ]
ALEX_PBE
agm005682488
Tb6Tm2In
data_[Tb24Tm8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.0415] _cell_length_b [9.1640] _cell_length_c [19.7115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Tb6Tm2In] _chemical_formula_sum '[Tb24 Tm8 In4]' _cell_volume [1091.3078] _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 16 0.1032 0.3213 0.3285 1 Tb Tb1 8 0.0000 0.0000 0.0811 1 Tm Tm2 8 0.0558 0.3308 0.0000 1 In In3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm002553891
NiAgIr3
data_[Ni1Ag1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4906] _cell_length_b [4.4906] _cell_length_c [4.4906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NiAgIr3] _chemical_formula_sum '[Ni1 Ag1 Ir3]' _cell_volume [90.5572] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Ir Ir2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002804347
Te2MoBr
data_[Te8Mo4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.2077] _cell_length_b [7.2077] _cell_length_c [11.1131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Te2MoBr] _chemical_formula_sum '[Te8 Mo4 Br4]' _cell_volume [577.3381] _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 [ Te Te0 8 0.1686 0.2500 0.1250 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006089682
Sn4SbTe5
data_[Sn8Sb2Te10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.1036] _cell_length_b [10.1036] _cell_length_c [6.3752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Sn4SbTe5] _chemical_formula_sum '[Sn8 Sb2 Te10]' _cell_volume [650.7966] _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 [ Sn Sn0 8 0.0987 0.3024 0.5000 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.0996 0.2971 0.0000 1 Te Te3 2 0.0000 0.0000 0.5000 1 ]
MP
mp-1247172
Bi4Se3N2
data_[Bi8Se6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6207] _cell_length_b [3.9780] _cell_length_c [9.4821] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2270] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Bi4Se3N2] _chemical_formula_sum '[Bi8 Se6 N4]' _cell_volume [455.9831] _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 [ Bi Bi0 4 0.1271 0.0000 0.4180 1 Bi Bi1 4 0.1834 0.5000 0.1194 1 Se Se2 4 0.1439 0.5000 0.7227 1 Se Se3 2 0.0000 0.0000 0.0000 1 N N4 4 0.1909 0.5000 0.3636 1 ]
ALEX_PBE
agm001607784
KCaCd2Au
data_[K1Ca1Cd2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4658] _cell_length_b [5.4658] _cell_length_c [5.6069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCaCd2Au] _chemical_formula_sum '[K1 Ca1 Cd2 Au1]' _cell_volume [167.5039] _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 Ca Ca1 1 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.5000 0.0000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001793067
BaSbSe2Br
data_[Ba1Sb1Se2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5019] _cell_length_b [5.5019] _cell_length_c [5.5210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaSbSe2Br] _chemical_formula_sum '[Ba1 Sb1 Se2 Br1]' _cell_volume [167.1226] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004329518
HgIrRh2
data_[Hg1Ir1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0165] _cell_length_b [4.0165] _cell_length_c [3.9103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HgIrRh2] _chemical_formula_sum '[Hg1 Ir1 Rh2]' _cell_volume [63.0810] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
OQMD
996027
RbLiCoTc
data_[Rb4Li4Co4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5812] _cell_length_b [6.5812] _cell_length_c [6.5812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbLiCoTc] _chemical_formula_sum '[Rb4 Li4 Co4 Tc4]' _cell_volume [285.0527] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Li Li1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Tc Tc3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003945954
Mg2ReSe
data_[Mg4Re2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3167] _cell_length_b [4.5613] _cell_length_c [9.0922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg2ReSe] _chemical_formula_sum '[Mg4 Re2 Se2]' _cell_volume [137.5530] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.2413 1 Re Re1 2 0.0000 0.5000 0.0000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002649920
TcPb2Br
data_[Tc4Pb8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4562] _cell_length_b [7.4562] _cell_length_c [7.4562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TcPb2Br] _chemical_formula_sum '[Tc4 Pb8 Br4]' _cell_volume [414.5222] _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 [ Tc Tc0 4 0.0000 0.0000 0.0000 1 Pb Pb1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004656923
Nd2Sm6Dy3Er
data_[Nd4Sm12Dy6Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2471] _cell_length_b [10.8161] _cell_length_c [11.9432] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0249] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Sm6Dy3Er] _chemical_formula_sum '[Nd4 Sm12 Dy6 Er2]' _cell_volume [794.6734] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.3333 0.0000 1 Sm Sm1 8 0.2498 0.3340 0.7476 1 Sm Sm2 4 0.2480 0.0000 0.7472 1 Dy Dy3 4 0.0000 0.1663 0.5000 1 Dy Dy4 2 0.0000 0.5000 0.5000 1 Er Er5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002901898
VRePd2
data_[V4Re4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.6903] _cell_length_b [3.6903] _cell_length_c [18.4685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [VRePd2] _chemical_formula_sum '[V4 Re4 Pd8]' _cell_volume [251.5121] _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 Re Re1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2487 0.2500 0.6250 1 ]
OQMD
539811
CsErW2
data_[Cs4Er4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Er 1.2400 1.7500 1.0300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0990] _cell_length_b [7.0990] _cell_length_c [7.0990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsErW2] _chemical_formula_sum '[Cs4 Er4 W8]' _cell_volume [357.7589] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
OQMD
1266956
EuMgCdS3
data_[Eu4Mg4Cd4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8204] _cell_length_b [12.8390] _cell_length_c [11.3138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [EuMgCdS3] _chemical_formula_sum '[Eu4 Mg4 Cd4 S12]' _cell_volume [554.9422] _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 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.2215 0.7500 1 Cd Cd2 4 0.0000 0.4923 0.2500 1 S S3 8 0.0000 0.3537 0.0942 1 S S4 4 0.0000 0.1201 0.2500 1 ]
ALEX_PBE
agm005669699
Ac2Pm6Dy5
data_[Ac4Pm12Dy10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [12.0639] _cell_length_b [20.6115] _cell_length_c [3.6989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ac2Pm6Dy5] _chemical_formula_sum '[Ac4 Pm12 Dy10]' _cell_volume [919.7589] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1628 0.2201 0.0000 1 Pm Pm1 4 0.0579 0.9245 0.0000 1 Pm Pm2 4 0.0758 0.6368 0.0000 1 Pm Pm3 4 0.1808 0.3804 0.5000 1 Dy Dy4 4 0.0980 0.7811 0.5000 1 Dy Dy5 4 0.2011 0.0535 0.5000 1 Dy Dy6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006090693
La8Tb4Ce
data_[La24Tb12Ce3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.9771] _cell_length_b [11.9771] _cell_length_c [11.5981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Tb4Ce] _chemical_formula_sum '[La24 Tb12 Ce3]' _cell_volume [1440.8612] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0016 0.5008 0.6703 1 Tb Tb1 9 0.0000 0.5000 0.0000 1 La La2 6 0.0000 0.0000 0.2520 1 Tb Tb3 3 0.0000 0.0000 0.0000 1 Ce Ce4 3 0.0000 0.0000 0.5000 1 ]
OQMD
1713217
KDyH3
data_[K1Dy1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3445] _cell_length_b [4.3445] _cell_length_c [4.3445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KDyH3] _chemical_formula_sum '[K1 Dy1 H3]' _cell_volume [82.0017] _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 Dy Dy1 1 0.0000 0.0000 0.0000 1 H H2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003992581
SrTeW
data_[Sr1Te1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6286] _cell_length_b [4.6286] _cell_length_c [4.4955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SrTeW] _chemical_formula_sum '[Sr1 Te1 W1]' _cell_volume [83.4076] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.6667 0.3333 0.5000 1 W W2 1 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm001407037
CaEuAlPb
data_[Ca4Eu4Al4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7431] _cell_length_b [7.7431] _cell_length_c [7.7431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaEuAlPb] _chemical_formula_sum '[Ca4 Eu4 Al4 Pb4]' _cell_volume [464.2468] _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 Eu Eu1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
MP
mp-1218590
SrAlIn
data_[Sr4Al4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4908] _cell_length_b [4.9677] _cell_length_c [8.0349] _cell_angle_alpha [90.0000] _cell_angle_beta [133.3783] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrAlIn] _chemical_formula_sum '[Sr4 Al4 In4]' _cell_volume [333.3709] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0460 0.5000 0.2967 1 Al Al1 4 0.1524 0.0000 0.0928 1 In In2 4 0.1690 0.0000 0.7371 1 ]
ALEX_PBE
agm006079318
Pr(Al2Pd)4
data_[Pr2Al16Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.9199] _cell_length_b [8.9199] _cell_length_c [5.4540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr(Al2Pd)4] _chemical_formula_sum '[Pr2 Al16 Pd8]' _cell_volume [433.9466] _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 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.2231 0.5000 1 Al Al2 8 0.0000 0.3491 0.0000 1 Pd Pd3 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003648212
Ce5TlPb4
data_[Ce5Tl1Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2105] _cell_length_b [4.2105] _cell_length_c [16.6103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce5TlPb4] _chemical_formula_sum '[Ce5 Tl1 Pb4]' _cell_volume [294.4679] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.5000 0.5000 0.1017 1 Ce Ce1 2 0.5000 0.5000 0.3002 1 Ce Ce2 1 0.5000 0.5000 0.5000 1 Tl Tl3 1 0.0000 0.0000 0.0000 1 Pb Pb4 2 0.0000 0.0000 0.1996 1 Pb Pb5 2 0.0000 0.0000 0.4001 1 ]