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alldb_clean

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8.78k
ALEX_PBE
agm001083005
Ag2HgF4
data_[Ag4Hg2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7107] _cell_length_b [4.7107] _cell_length_c [11.6419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ag2HgF4] _chemical_formula_sum '[Ag4 Hg2 F8]' _cell_volume [258.3426] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.3788 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.1895 1 F F3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005458365
Sc4PRu
data_[Sc16P4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7380] _cell_length_b [7.7380] _cell_length_c [7.7380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sc4PRu] _chemical_formula_sum '[Sc16 P4 Ru4]' _cell_volume [463.3270] _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 16 0.1237 0.1237 0.8763 1 P P1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004272440
Co3P
data_[Co3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6216] _cell_length_b [3.8843] _cell_length_c [4.1885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Co3P] _chemical_formula_sum '[Co3 P1]' _cell_volume [42.6506] _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 0.5000 0.9996 1 Co Co1 1 0.5000 0.0000 0.8323 1 Co Co2 1 0.5000 0.5000 0.4849 1 P P3 1 0.0000 0.0000 0.3499 1 ]
ALEX_PBE
agm001011306
SmFeBr
data_[Sm6Fe6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9520] _cell_length_b [3.9520] _cell_length_c [35.3337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmFeBr] _chemical_formula_sum '[Sm6 Fe6 Br6]' _cell_volume [477.9217] _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 [ Sm Sm0 6 0.0000 0.0000 0.4430 1 Fe Fe1 6 0.0000 0.0000 0.1654 1 Br Br2 6 0.0000 0.0000 0.2791 1 ]
ALEX_PBE
agm001193150
PrH5
data_[Pr2H10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.4603] _cell_length_b [7.6244] _cell_length_c [3.4851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PrH5] _chemical_formula_sum '[Pr2 H10]' _cell_volume [91.9464] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 H H1 4 0.0000 0.2558 0.5000 1 H H2 4 0.0000 0.3020 0.0000 1 H H3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005709183
Er3Ga5Au6
data_[Er6Ga10Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.3367] _cell_length_b [13.4851] _cell_length_c [9.4044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Er3Ga5Au6] _chemical_formula_sum '[Er6 Ga10 Au12]' _cell_volume [549.9702] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3224 0.7600 1 Er Er1 2 0.0000 0.0000 0.7596 1 Ga Ga2 4 0.0000 0.1085 0.4527 1 Ga Ga3 4 0.0000 0.3328 0.1442 1 Ga Ga4 2 0.0000 0.0000 0.2056 1 Au Au5 4 0.0000 0.1542 0.0012 1 Au Au6 4 0.0000 0.3011 0.4105 1 Au Au7 2 0.0000 0.5000 0.4941 1 Au Au8 2 0.0000 0.5000 0.9764 1 ]
ALEX_PBE
agm003432823
Nd2ReC3
data_[Nd8Re4C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.7680] _cell_length_b [6.3446] _cell_length_c [5.6921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd2ReC3] _chemical_formula_sum '[Nd8 Re4 C12]' _cell_volume [424.9870] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.1490 0.2649 0.7500 1 Re Re1 4 0.0000 0.2022 0.2500 1 C C2 8 0.1469 0.3409 0.2500 1 C C3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002709543
NaSbSe2
data_[Na4Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1008] _cell_length_b [7.1008] _cell_length_c [7.1008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaSbSe2] _chemical_formula_sum '[Na4 Sb4 Se8]' _cell_volume [358.0387] _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 Sb Sb1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004631735
La2Tb6Y3Pu
data_[La4Tb12Y6Pu2] 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 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1989] _cell_length_b [10.7533] _cell_length_c [11.8485] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1116] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Tb6Y3Pu] _chemical_formula_sum '[La4 Tb12 Y6 Pu2]' _cell_volume [777.5435] _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 0.2480 0.1642 0.2514 1 La La1 4 0.0000 0.3335 0.0000 1 Tb Tb2 4 0.2445 0.0000 0.7485 1 Y Y3 4 0.0000 0.1664 0.5000 1 Y Y4 2 0.0000 0.5000 0.5000 1 Pu Pu5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005703441
K3As4Pd7
data_[K6As8Pd14] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6712] _cell_length_b [4.2966] _cell_length_c [10.9467] _cell_angle_alpha [90.0000] _cell_angle_beta [128.5675] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3As4Pd7] _chemical_formula_sum '[K6 As8 Pd14]' _cell_volume [613.0760] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2140 0.5000 0.7137 1 K K1 2 0.0000 0.0000 0.0000 1 As As2 4 0.1050 0.0000 0.3990 1 As As3 4 0.1682 0.5000 0.9788 1 Pd Pd4 4 0.0028 0.5000 0.6897 1 Pd Pd5 4 0.1362 0.0000 0.8479 1 Pd Pd6 4 0.1950 0.5000 0.4097 1 Pd Pd7 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003580145
Ce3ErS6
data_[Ce6Er2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7910] _cell_length_b [7.4117] _cell_length_c [12.0979] _cell_angle_alpha [90.0000] _cell_angle_beta [123.5320] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ce3ErS6] _chemical_formula_sum '[Ce6 Er2 S12]' _cell_volume [507.5859] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2110 0.5935 0.2494 1 Ce Ce1 2 0.5000 0.0000 0.5000 1 Er Er2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0960 0.6901 0.9221 1 S S4 4 0.2397 0.1834 0.9229 1 S S5 4 0.3976 0.5633 0.7444 1 ]
ALEX_PBE
agm006027951
KBa8Au2
data_[K2Ba16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0349] _cell_length_b [8.5092] _cell_length_c [7.6692] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6655] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KBa8Au2] _chemical_formula_sum '[K2 Ba16 Au4]' _cell_volume [1231.1000] _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 Ba Ba1 8 0.1404 0.2496 0.3876 1 Ba Ba2 4 0.0782 0.5000 0.8291 1 Ba Ba3 4 0.2101 0.0000 0.9053 1 Au Au4 4 0.2294 0.5000 0.6661 1 ]
ALEX_PBE
agm002536967
SrAsN3
data_[Sr1As1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9013] _cell_length_b [3.9013] _cell_length_c [3.9013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrAsN3] _chemical_formula_sum '[Sr1 As1 N3]' _cell_volume [59.3789] _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 As As1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006074866
Dy6Tl3Cd
data_[Dy12Tl6Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.4076] _cell_length_b [5.3479] _cell_length_c [11.6714] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7818] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Dy6Tl3Cd] _chemical_formula_sum '[Dy12 Tl6 Cd2]' _cell_volume [559.1410] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0987 0.7500 0.3802 1 Dy Dy1 2 0.1316 0.7500 0.6666 1 Dy Dy2 2 0.1545 0.2500 0.1897 1 Dy Dy3 2 0.2407 0.7500 0.9980 1 Dy Dy4 2 0.3401 0.2500 0.8200 1 Dy Dy5 2 0.4625 0.7500 0.5920 1 Tl Tl6 2 0.2224 0.2500 0.5273 1 Tl Tl7 2 0.3716 0.7500 0.2853 1 Tl Tl8 2 0.4690 0.2500 0.1118 1 Cd Cd9 2 0.0473 0.2500 0.8960 1 ]
ALEX_PBE
agm003825234
CaBeSb2
data_[Ca1Be1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [3.2458] _cell_length_b [8.9025] _cell_length_c [3.4166] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1433] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [3] _chemical_formula_structural [CaBeSb2] _chemical_formula_sum '[Ca1 Be1 Sb2]' _cell_volume [98.4652] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.2883 0.0000 1 Be Be1 1 0.0000 0.5190 0.5000 1 Sb Sb2 1 0.0000 0.0243 0.5000 1 Sb Sb3 1 0.5000 0.6684 0.0000 1 ]
ALEX_PBE
agm005764693
MnNi6As
data_[Mn1Ni6As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0634] _cell_length_b [5.0634] _cell_length_c [3.5726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnNi6As] _chemical_formula_sum '[Mn1 Ni6 As1]' _cell_volume [91.5965] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.2485 0.2485 0.0000 1 Ni Ni2 2 0.0000 0.5000 0.5000 1 As As3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003996214
KLa2W
data_[K4La8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7871] _cell_length_b [7.7871] _cell_length_c [7.7871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KLa2W] _chemical_formula_sum '[K4 La8 W4]' _cell_volume [472.1962] _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 0.2500 0.2500 0.7500 1 La La1 4 0.0000 0.0000 0.0000 1 La La2 4 0.2500 0.2500 0.2500 1 W W3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001425659
ScH2IrN
data_[Sc1H2Ir1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5923] _cell_length_b [3.5923] _cell_length_c [4.3483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScH2IrN] _chemical_formula_sum '[Sc1 H2 Ir1 N1]' _cell_volume [56.1135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 H H1 2 0.0000 0.5000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003798469
BeMoIr2
data_[Be2Mo2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8853] _cell_length_b [3.8853] _cell_length_c [7.2884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BeMoIr2] _chemical_formula_sum '[Be2 Mo2 Ir4]' _cell_volume [110.0222] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.5000 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003592397
Cs(NaCd)4
data_[Cs2Na8Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [11.3707] _cell_length_b [11.3707] _cell_length_c [5.3204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Cs(NaCd)4] _chemical_formula_sum '[Cs2 Na8 Cd8]' _cell_volume [687.8892] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Na Na1 8 0.0692 0.6344 0.5000 1 Cd Cd2 8 0.2033 0.2889 0.5000 1 ]
ALEX_PBE
agm004706693
Tb4P3Rh12Pb
data_[Tb8P6Rh24Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.1336] _cell_length_b [9.1336] _cell_length_c [9.1336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Tb4P3Rh12Pb] _chemical_formula_sum '[Tb8 P6 Rh24 Pb2]' _cell_volume [761.9434] _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 0.2500 0.2500 0.2500 1 P P1 6 0.0000 0.0000 0.5000 1 Rh Rh2 12 0.0000 0.0000 0.2713 1 Rh Rh3 12 0.0000 0.2500 0.5000 1 Pb Pb4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003704456
Pm12Pr7Th
data_[Pm36Pr21Th3] 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 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.6926] _cell_length_b [12.6926] _cell_length_c [15.2008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm12Pr7Th] _chemical_formula_sum '[Pm36 Pr21 Th3]' _cell_volume [2120.7759] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0260 0.5845 0.7196 1 Pr Pr1 18 0.0635 0.8753 0.8088 1 Pm Pm2 18 0.0691 0.2436 0.4010 1 Pr Pr3 3 0.0000 0.0000 0.5000 1 Th Th4 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002724016
Hf2CuP
data_[Hf8Cu4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3533] _cell_length_b [6.3533] _cell_length_c [6.3533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf2CuP] _chemical_formula_sum '[Hf8 Cu4 P4]' _cell_volume [256.4439] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005203193
AcAsIrF
data_[Ac2As2Ir2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1435] _cell_length_b [4.1435] _cell_length_c [8.9805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcAsIrF] _chemical_formula_sum '[Ac2 As2 Ir2 F2]' _cell_volume [154.1842] _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 2 0.0000 0.5000 0.6912 1 As As1 2 0.0000 0.5000 0.1613 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 F F3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001636403
KIn2FeSn
data_[K1In2Fe1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1195] _cell_length_b [5.1195] _cell_length_c [5.0039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KIn2FeSn] _chemical_formula_sum '[K1 In2 Fe1 Sn1]' _cell_volume [131.1472] _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 In In1 2 0.0000 0.5000 0.0000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002387713
NpInTeO6
data_[Np1In1Te1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.5238] _cell_length_b [5.5238] _cell_length_c [4.7936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [NpInTeO6] _chemical_formula_sum '[Np1 In1 Te1 O6]' _cell_volume [126.6661] _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 [ Np Np0 1 0.0000 0.0000 0.0000 1 In In1 1 0.3333 0.6667 0.5000 1 Te Te2 1 0.6667 0.3333 0.5000 1 O O3 6 0.3291 0.0041 0.7437 1 ]
ALEX_PBE
agm004801415
Li2CeGa4Pd
data_[Li6Ce3Ga12Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3212] _cell_length_b [4.3212] _cell_length_c [26.4036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2CeGa4Pd] _chemical_formula_sum '[Li6 Ce3 Ga12 Pd3]' _cell_volume [426.9760] _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 6 0.0000 0.0000 0.2304 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 Ga Ga2 6 0.0000 0.0000 0.1245 1 Ga Ga3 6 0.0000 0.0000 0.4010 1 Pd Pd4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm006003747
Ba3Sr4In
data_[Ba3Sr4In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2378] _cell_length_b [4.2378] _cell_length_c [23.5194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba3Sr4In] _chemical_formula_sum '[Ba3 Sr4 In1]' _cell_volume [422.3745] _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 0.5000 0.5000 0.2238 1 Ba Ba1 1 0.5000 0.5000 0.5000 1 Sr Sr2 2 0.0000 0.0000 0.0821 1 Sr Sr3 2 0.0000 0.0000 0.3626 1 In In4 1 0.5000 0.5000 0.0000 1 ]
QE_TB
JQE-824436
VMo2
data_[V1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [2.7727] _cell_length_b [4.1381] _cell_length_c [4.3156] _cell_angle_alpha [116.8704] _cell_angle_beta [96.0800] _cell_angle_gamma [90.2585] _symmetry_Int_Tables_number [2] _chemical_formula_structural [VMo2] _chemical_formula_sum '[V1 Mo2]' _cell_volume [43.8460] _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 Mo Mo1 2 0.3240 0.3388 0.6648 1 ]
ALEX_PBE
agm003433138
Sc3SbO2
data_[Sc6Sb2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3474] _cell_length_b [3.6708] _cell_length_c [11.4646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2808] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sc3SbO2] _chemical_formula_sum '[Sc6 Sb2 O4]' _cell_volume [225.0391] _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 0.2629 0.2500 0.5013 1 Sc Sc1 2 0.2882 0.7500 0.0584 1 Sc Sc2 2 0.3400 0.7500 0.7499 1 Sb Sb3 2 0.0973 0.7500 0.2988 1 O O4 2 0.3891 0.7500 0.5733 1 O O5 2 0.4804 0.2500 0.0881 1 ]
ALEX_PBE
agm005631788
Al2(TlGa3)3
data_[Al4Tl6Ga18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4585] _cell_length_b [10.4853] _cell_length_c [12.8381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Al2(TlGa3)3] _chemical_formula_sum '[Al4 Tl6 Ga18]' _cell_volume [600.1680] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.3199 0.0000 1 Tl Tl1 4 0.0000 0.5000 0.2023 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Ga Ga3 8 0.0000 0.1346 0.1581 1 Ga Ga4 8 0.0000 0.2153 0.3628 1 Ga Ga5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001182055
PuNi4W
data_[Pu4Ni16W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9047] _cell_length_b [6.9047] _cell_length_c [6.9047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuNi4W] _chemical_formula_sum '[Pu4 Ni16 W4]' _cell_volume [329.1749] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.0000 1 Ni Ni1 16 0.1244 0.1244 0.6244 1 W W2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004684336
Ba8Pt3Br3N
data_[Ba24Pt9Br9N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.0591] _cell_length_b [9.0591] _cell_length_c [24.7270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba8Pt3Br3N] _chemical_formula_sum '[Ba24 Pt9 Br9 N3]' _cell_volume [1757.3882] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 18 0.0284 0.5142 0.7306 1 Ba Ba1 6 0.0000 0.0000 0.2608 1 Pt Pt2 9 0.0000 0.5000 0.0000 1 Br Br3 9 0.0000 0.5000 0.5000 1 N N4 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm001995250
PaGeI2
data_[Pa3Ge3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6850] _cell_length_b [3.6850] _cell_length_c [32.0992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaGeI2] _chemical_formula_sum '[Pa3 Ge3 I6]' _cell_volume [377.4754] _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 [ Pa Pa0 3 0.0000 0.0000 0.0000 1 Ge Ge1 3 -0.0000 -0.0000 0.5000 1 I I2 6 0.0000 0.0000 0.0934 1 ]
ALEX_PBE
agm001524748
BeTlCuIr2
data_[Be1Tl1Cu1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9950] _cell_length_b [4.9950] _cell_length_c [4.3379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeTlCuIr2] _chemical_formula_sum '[Be1 Tl1 Cu1 Ir2]' _cell_volume [108.2329] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.0000 1 ]
QE_TB
JQE-652170
NbH
data_[Nb1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.6874] _cell_length_b [2.6874] _cell_length_c [2.6159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbH] _chemical_formula_sum '[Nb1 H1]' _cell_volume [18.8922] _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 [ Nb Nb0 1 0.5000 0.5000 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 ]
OQMD
1609819
Ag2HgGe(SeS)2
data_[Ag4Hg2Ge2Se4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [13.1341] _cell_length_b [5.8930] _cell_length_c [5.9056] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0897] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Ag2HgGe(SeS)2] _chemical_formula_sum '[Ag4 Hg2 Ge2 Se4 S4]' _cell_volume [410.5136] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.2497 0.0039 0.2753 1 Hg Hg1 2 0.0000 0.5058 0.0000 1 Ge Ge2 2 0.0000 0.9892 0.5000 1 Se Se3 4 0.1243 0.2244 0.8495 1 S S4 4 0.1157 0.7742 0.3912 1 ]
ALEX_PBE
agm002924134
Y2H2S
data_[Y4H4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4997] _cell_length_b [3.4997] _cell_length_c [12.1814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y2H2S] _chemical_formula_sum '[Y4 H4 S2]' _cell_volume [149.1988] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.3624 1 H H1 4 0.0000 0.5000 0.2500 1 S S2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004040360
TcAgRu2
data_[Tc2Ag2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8192] _cell_length_b [3.8192] _cell_length_c [8.1367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcAgRu2] _chemical_formula_sum '[Tc2 Ag2 Ru4]' _cell_volume [118.6875] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.5000 0.7500 1 Ag Ag1 2 0.0000 0.0000 0.5000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 Ru Ru3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005707508
TmMg2Pt3
data_[Tm1Mg2Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3735] _cell_length_b [3.3735] _cell_length_c [9.2548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmMg2Pt3] _chemical_formula_sum '[Tm1 Mg2 Pt3]' _cell_volume [105.3259] _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 [ Tm Tm0 1 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.5000 0.5000 0.1560 1 Pt Pt2 2 0.0000 0.0000 0.3199 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005559260
Tb2Ho2Hg3
data_[Tb6Ho6Hg9] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1848] _cell_length_b [5.1848] _cell_length_c [25.3362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2Ho2Hg3] _chemical_formula_sum '[Tb6 Ho6 Hg9]' _cell_volume [589.8420] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.1261 1 Ho Ho1 6 0.0000 0.0000 0.3773 1 Hg Hg2 6 0.0000 0.0000 0.2480 1 Hg Hg3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005981640
Tb7Dy3Tm
data_[Tb7Dy3Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9479] _cell_length_b [5.5143] _cell_length_c [9.8665] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3688] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb7Dy3Tm] _chemical_formula_sum '[Tb7 Dy3 Tm1]' _cell_volume [354.3779] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.1456 0.5000 0.7913 1 Tb Tb1 2 0.3218 0.5000 0.1399 1 Tb Tb2 2 0.4163 0.0000 0.3295 1 Tb Tb3 1 0.0000 0.0000 0.5000 1 Dy Dy4 2 0.2798 0.5000 0.4993 1 Dy Dy5 1 0.0000 0.0000 0.0000 1 Tm Tm6 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm004877284
Cr2SnPbO8
data_[Cr4Sn2Pb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.5788] _cell_length_b [5.7803] _cell_length_c [7.4140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9564] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cr2SnPbO8] _chemical_formula_sum '[Cr4 Sn2 Pb2 O16]' _cell_volume [367.5915] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.1341 0.5000 0.7791 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0201 0.2417 0.7930 1 O O4 4 0.2070 0.5000 0.5729 1 O O5 4 0.2421 0.0000 0.0395 1 ]
ALEX_PBE
agm003645392
Tm5Zn4Co
data_[Tm5Zn4Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4571] _cell_length_b [3.4571] _cell_length_c [17.5493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm5Zn4Co] _chemical_formula_sum '[Tm5 Zn4 Co1]' _cell_volume [209.7464] _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 [ Tm Tm0 2 0.5000 0.5000 0.0900 1 Tm Tm1 2 0.5000 0.5000 0.2957 1 Tm Tm2 1 0.5000 0.5000 0.5000 1 Zn Zn3 2 0.0000 0.0000 0.1947 1 Zn Zn4 2 0.0000 0.0000 0.3972 1 Co Co5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003305799
Dy3(ErTl)2
data_[Dy9Er6Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3827] _cell_length_b [5.3827] _cell_length_c [23.9973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy3(ErTl)2] _chemical_formula_sum '[Dy9 Er6 Tl6]' _cell_volume [602.1376] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.0000 0.3456 1 Dy Dy1 3 -0.0000 -0.0000 0.5000 1 Er Er2 6 0.0000 0.0000 0.0740 1 Tl Tl3 6 0.0000 0.0000 0.2160 1 ]
OQMD
499624
NbNiPb2
data_[Nb4Ni4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8705] _cell_length_b [6.8705] _cell_length_c [6.8705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbNiPb2] _chemical_formula_sum '[Nb4 Ni4 Pb8]' _cell_volume [324.3200] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
MP
mp-1112093
K2AgMoI6
data_[K8Ag4Mo4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.6851] _cell_length_b [11.6851] _cell_length_c [11.6851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2AgMoI6] _chemical_formula_sum '[K8 Ag4 Mo4 I24]' _cell_volume [1595.4895] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 I I3 24 0.0000 0.0000 0.2417 1 ]
ALEX_PBE
agm003569969
Ag(NO2)3
data_[Ag3N9O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [11.6094] _cell_length_b [11.6094] _cell_length_c [3.9428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ag(NO2)3] _chemical_formula_sum '[Ag3 N9 O18]' _cell_volume [460.2099] _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 [ Ag Ag0 3 0.0000 0.0000 0.2285 1 N N1 9 0.0529 0.5265 0.4060 1 O O2 9 0.0779 0.1559 0.7515 1 O O3 9 0.1767 0.3534 0.9866 1 ]
ALEX_PBE
agm003797630
CdAsW2
data_[Cd2As2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0652] _cell_length_b [4.0652] _cell_length_c [8.2281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CdAsW2] _chemical_formula_sum '[Cd2 As2 W4]' _cell_volume [135.9771] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.2500 1 As As1 2 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.0000 0.0000 1 W W3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm001823958
Ho3Cu5Se12
data_[Ho24Cu40Se96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.4238] _cell_length_b [15.4238] _cell_length_c [15.4238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ho3Cu5Se12] _chemical_formula_sum '[Ho24 Cu40 Se96]' _cell_volume [3669.1934] _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 [ Ho Ho0 24 0.0000 0.2500 0.1250 1 Cu Cu1 24 0.0000 0.2500 0.3750 1 Cu Cu2 16 0.0000 0.0000 0.0000 1 Se Se3 96 0.0251 0.0591 0.6492 1 ]
QE_TB
JQE-295910
MnCO
data_[Mn1C1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 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 [MnCO] _chemical_formula_sum '[Mn1 C1 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 [ Mn Mn0 1 0.0000 0.0000 0.0000 1 C C1 1 0.0000 0.0000 0.1488 1 O O2 1 0.0000 0.0000 0.8510 1 ]
QE_TB
JQE-326596
Ca2Te
data_[Ca4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.2149] _cell_length_b [4.0629] _cell_length_c [4.1363] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2554] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ca2Te] _chemical_formula_sum '[Ca4 Te2]' _cell_volume [222.0236] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.1930 0.5000 0.4683 1 Ca Ca1 2 0.4334 0.0000 0.9159 1 Te Te2 2 0.1237 0.0000 0.9651 1 ]
ALEX_PBE
agm002367185
YbAlFe2
data_[Yb3Al3Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2050] _cell_length_b [4.2050] _cell_length_c [14.3484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YbAlFe2] _chemical_formula_sum '[Yb3 Al3 Fe6]' _cell_volume [219.7198] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 3 0.0000 0.0000 0.0000 1 Al Al1 3 -0.0000 -0.0000 0.5000 1 Fe Fe2 6 0.0000 0.0000 0.8092 1 ]
ALEX_PBE
agm002130467
MnRuS
data_[Mn2Ru2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6418] _cell_length_b [2.9212] _cell_length_c [7.5371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MnRuS] _chemical_formula_sum '[Mn2 Ru2 S2]' _cell_volume [80.1824] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.5000 0.0000 0.8160 1 Ru Ru1 2 0.0000 0.0000 0.5219 1 S S2 2 0.5000 0.0000 0.1024 1 ]
ALEX_PBE
agm004937092
Sm2BAsPt6
data_[Sm4B2As2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.7578] _cell_length_b [8.5491] _cell_length_c [7.4772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Sm2BAsPt6] _chemical_formula_sum '[Sm4 B2 As2 Pt12]' _cell_volume [368.0591] _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 0.2193 0.2769 1 B B1 2 0.0000 0.0000 0.7978 1 As As2 2 0.0000 0.5000 0.6807 1 Pt Pt3 4 0.0000 0.2496 0.8474 1 Pt Pt4 4 0.2399 0.0000 0.5807 1 Pt Pt5 4 0.2439 0.5000 0.0013 1 ]
ALEX_PBE
agm002860461
V2CuN
data_[V8Cu4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8619] _cell_length_b [5.8619] _cell_length_c [5.5375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [V2CuN] _chemical_formula_sum '[V8 Cu4 N4]' _cell_volume [190.2787] _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 0.1731 0.2500 0.6250 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002528412
BaMnIn3
data_[Ba1Mn1In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1381] _cell_length_b [5.1381] _cell_length_c [5.1381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaMnIn3] _chemical_formula_sum '[Ba1 Mn1 In3]' _cell_volume [135.6469] _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 Mn Mn1 1 0.0000 0.0000 0.0000 1 In In2 3 0.0000 0.0000 0.5000 1 ]
OQMD
1609291
CsKCuAs
data_[Cs4K4Cu4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [6.3755] _cell_length_b [7.6401] _cell_length_c [10.7116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [CsKCuAs] _chemical_formula_sum '[Cs4 K4 Cu4 As4]' _cell_volume [521.7578] _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 0.2500 0.3438 0.6672 1 K K1 4 0.2500 0.3408 0.3331 1 Cu Cu2 4 0.0000 0.0000 0.4939 1 As As3 4 0.2500 0.2740 0.0058 1 ]
ALEX_PBE
agm001593229
Rb2CdIrC
data_[Rb2Cd1Ir1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.8213] _cell_length_b [6.8213] _cell_length_c [5.0839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2CdIrC] _chemical_formula_sum '[Rb2 Cd1 Ir1 C1]' _cell_volume [236.5535] _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 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1756040
ZrCrS4
data_[Zr4Cr4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6732] _cell_length_b [7.5422] _cell_length_c [6.5561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0779] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrCrS4] _chemical_formula_sum '[Zr4 Cr4 S16]' _cell_volume [577.2097] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.2527 0.5000 1 Cr Cr1 4 0.2005 0.5000 0.3213 1 S S2 8 0.1287 0.2673 0.1880 1 S S3 4 0.1082 0.0000 0.6967 1 S S4 4 0.1336 0.5000 0.6385 1 ]
ALEX_PBE
agm005204771
DyYGeAu
data_[Dy2Y2Ge2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3181] _cell_length_b [4.0649] _cell_length_c [10.9204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyYGeAu] _chemical_formula_sum '[Dy2 Y2 Ge2 Au2]' _cell_volume [191.6829] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.1386 1 Y Y1 2 0.5000 0.0000 0.8603 1 Ge Ge2 2 0.5000 0.0000 0.5855 1 Au Au3 2 0.0000 0.0000 0.4156 1 ]
ALEX_PBE
agm004465684
KSc
data_[K8Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [14.1141] _cell_length_b [14.1141] _cell_length_c [3.4983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [83] _chemical_formula_structural [KSc] _chemical_formula_sum '[K8 Sc8]' _cell_volume [696.8887] _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 [ K K0 4 0.1182 0.8198 0.0000 1 K K1 4 0.3282 0.3720 0.5000 1 Sc Sc2 4 0.0689 0.3729 0.0000 1 Sc Sc3 4 0.0957 0.5514 0.5000 1 ]
ALEX_PBE
agm001296695
ErCdGaPt
data_[Er4Cd4Ga4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7985] _cell_length_b [6.7985] _cell_length_c [6.7985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErCdGaPt] _chemical_formula_sum '[Er4 Cd4 Ga4 Pt4]' _cell_volume [314.2307] _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 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004504341
Tm3CdIn3Rh2
data_[Tm3Cd1In3Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.9210] _cell_length_b [7.9210] _cell_length_c [3.6233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3CdIn3Rh2] _chemical_formula_sum '[Tm3 Cd1 In3 Rh2]' _cell_volume [196.8748] _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 [ Tm Tm0 3 0.0000 0.4017 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 In In2 3 0.0000 0.7144 0.5000 1 Rh Rh3 2 0.3333 0.6667 0.5000 1 ]
MP
mp-26289
Li3Cr3(PO4)4
data_[Li9Cr9P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.9666] _cell_length_b [8.8218] _cell_length_c [13.0172] _cell_angle_alpha [85.7966] _cell_angle_beta [89.7631] _cell_angle_gamma [89.9308] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li3Cr3(PO4)4] _chemical_formula_sum '[Li9 Cr9 P12 O48]' _cell_volume [912.3722] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.1334 0.2398 0.1684 1 Li Li1 1 0.1358 0.8941 0.4974 1 Li Li2 1 0.3611 0.7264 0.1675 1 Li Li3 1 0.3611 0.4079 0.4998 1 Li Li4 1 0.3664 0.0710 0.8267 1 Li Li5 1 0.6328 0.5937 0.5081 1 Li Li6 1 0.6353 0.2619 0.8305 1 Li Li7 1 0.8628 0.7709 0.8337 1 Li Li8 1 0.8671 0.4295 0.1684 1 Cr Cr9 1 0.0047 0.5060 0.5019 1 Cr Cr10 1 0.0121 0.8276 0.1653 1 Cr Cr11 1 0.1451 0.5615 0.8352 1 Cr Cr12 1 0.4865 0.9963 0.5000 1 Cr Cr13 1 0.4929 0.3412 0.1700 1 Cr Cr14 1 0.5112 0.6716 0.8337 1 Cr Cr15 1 0.6441 0.9395 0.1651 1 Cr Cr16 1 0.8543 0.1050 0.4970 1 Cr Cr17 1 0.9972 0.1603 0.8287 1 P P18 1 0.1894 0.5202 0.2819 1 P P19 1 0.1913 0.1916 0.6116 1 P P20 1 0.2018 0.8579 0.9446 1 P P21 1 0.3036 0.6886 0.6130 1 P P22 1 0.3051 0.0248 0.2794 1 P P23 1 0.3146 0.3503 0.9492 1 P P24 1 0.6845 0.3166 0.3849 1 P P25 1 0.6953 0.9786 0.7198 1 P P26 1 0.7008 0.6435 0.0549 1 P P27 1 0.7944 0.8073 0.3890 1 P P28 1 0.8078 0.4751 0.7205 1 P P29 1 0.8139 0.1483 0.0493 1 O O30 1 0.0657 0.0833 0.5628 1 O O31 1 0.0674 0.4117 0.2392 1 O O32 1 0.0819 0.7453 0.8940 1 O O33 1 0.1226 0.6747 0.5689 1 O O34 1 0.1296 0.0039 0.2308 1 O O35 1 0.1319 0.3474 0.8949 1 O O36 1 0.1382 0.0218 0.9193 1 O O37 1 0.1396 0.3595 0.5881 1 O O38 1 0.1449 0.6920 0.2542 1 O O39 1 0.1900 0.1551 0.7298 1 O O40 1 0.1938 0.4982 0.4017 1 O O41 1 0.1977 0.8213 0.0631 1 O O42 1 0.2998 0.6642 0.7368 1 O O43 1 0.3018 0.9882 0.3979 1 O O44 1 0.3035 0.3312 0.0670 1 O O45 1 0.3511 0.8588 0.5901 1 O O46 1 0.3548 0.5255 0.9166 1 O O47 1 0.3585 0.1920 0.2554 1 O O48 1 0.3673 0.1707 0.5629 1 O O49 1 0.3715 0.5064 0.2345 1 O O50 1 0.3810 0.8430 0.8996 1 O O51 1 0.4271 0.5780 0.5750 1 O O52 1 0.4323 0.9162 0.2322 1 O O53 1 0.4324 0.2425 0.9035 1 O O54 1 0.5686 0.4227 0.4330 1 O O55 1 0.5717 0.0892 0.7578 1 O O56 1 0.5814 0.7556 0.1072 1 O O57 1 0.6162 0.8245 0.4329 1 O O58 1 0.6304 0.1517 0.1035 1 O O59 1 0.6322 0.4964 0.7701 1 O O60 1 0.6372 0.4795 0.0804 1 O O61 1 0.6445 0.1406 0.4157 1 O O62 1 0.6478 0.8086 0.7434 1 O O63 1 0.6926 0.3376 0.2670 1 O O64 1 0.6965 0.6804 0.9366 1 O O65 1 0.6996 0.0022 0.5960 1 O O66 1 0.8004 0.8416 0.2673 1 O O67 1 0.8038 0.1666 0.9316 1 O O68 1 0.8099 0.5112 0.6026 1 O O69 1 0.8539 0.9736 0.0835 1 O O70 1 0.8584 0.6447 0.4125 1 O O71 1 0.8586 0.3068 0.7449 1 O O72 1 0.8683 0.3181 0.4376 1 O O73 1 0.8765 0.9924 0.7636 1 O O74 1 0.8797 0.6578 0.0997 1 O O75 1 0.9162 0.9220 0.4349 1 O O76 1 0.9316 0.2560 0.0944 1 O O77 1 0.9336 0.5826 0.7696 1 ]
ALEX_SCAN
agm002972834
Cu2HgAu2
data_[Cu4Hg2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4093] _cell_length_b [7.4093] _cell_length_c [2.9124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cu2HgAu2] _chemical_formula_sum '[Cu4 Hg2 Au4]' _cell_volume [159.8866] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.1608 0.6608 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1358 0.3642 0.0000 1 ]
OQMD
1416413
Rb2Yb
data_[Rb8Yb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Yb 1.1000 1.7500 1.0840 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.2428] _cell_length_b [10.2428] _cell_length_c [10.2428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2Yb] _chemical_formula_sum '[Rb8 Yb4]' _cell_volume [1074.6180] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Yb Yb1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001717782
CaIN2F
data_[Ca1I1N2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1637] _cell_length_b [4.1637] _cell_length_c [4.5631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaIN2F] _chemical_formula_sum '[Ca1 I1 N2 F1]' _cell_volume [79.1074] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 I I1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005188493
LaPmYIn
data_[La4Pm4Y4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8505] _cell_length_b [7.8505] _cell_length_c [7.8505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaPmYIn] _chemical_formula_sum '[La4 Pm4 Y4 In4]' _cell_volume [483.8228] _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 Pm Pm1 4 0.2500 0.2500 0.2500 1 Y Y2 4 0.2500 0.2500 0.7500 1 In In3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004318607
BaCdOs2
data_[Ba3Cd3Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2240] _cell_length_b [4.2240] _cell_length_c [20.3001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaCdOs2] _chemical_formula_sum '[Ba3 Cd3 Os6]' _cell_volume [313.6694] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.5115 1 Cd Cd1 3 0.0000 0.0000 0.7159 1 Os Os2 3 0.0000 0.0000 0.2919 1 Os Os3 3 0.0000 0.0000 0.9792 1 ]
OQMD
1757208
CuP2Ru
data_[Cu2P4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5210] _cell_length_b [3.5210] _cell_length_c [10.7048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CuP2Ru] _chemical_formula_sum '[Cu2 P4 Ru2]' _cell_volume [114.9347] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1 P P1 4 0.3333 0.6667 0.3729 1 Ru Ru2 2 0.0000 0.0000 0.2500 1 ]
ALEX_PBE
agm001194833
BaCd5
data_[Ba2Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6566] _cell_length_b [11.2572] _cell_length_c [5.3228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaCd5] _chemical_formula_sum '[Ba2 Cd10]' _cell_volume [338.9429] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.2032 0.5000 1 Cd Cd2 4 0.0000 0.3248 0.0000 1 Cd Cd3 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004534185
Ca2MgGa3Rh4
data_[Ca2Mg1Ga3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3054] _cell_length_b [4.3054] _cell_length_c [10.1560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2MgGa3Rh4] _chemical_formula_sum '[Ca2 Mg1 Ga3 Rh4]' _cell_volume [188.2603] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.7350 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.3779 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 Rh Rh4 2 0.0000 0.5000 0.1351 1 Rh Rh5 1 0.0000 0.0000 0.5000 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005151862
Ho2HfSiN5
data_[Ho8Hf4Si4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.2064] _cell_length_b [14.2739] _cell_length_c [9.6141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ho2HfSiN5] _chemical_formula_sum '[Ho8 Hf4 Si4 N20]' _cell_volume [440.0194] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.1076 0.6812 1 Ho Ho1 4 0.0000 0.1195 0.3099 1 Hf Hf2 4 0.0000 0.2150 0.0155 1 Si Si3 4 0.0000 0.4497 0.4487 1 N N4 4 0.0000 0.0424 0.0357 1 N N5 4 0.0000 0.2948 0.6659 1 N N6 4 0.0000 0.3317 0.3757 1 N N7 4 0.0000 0.3582 0.0048 1 N N8 4 0.0000 0.4983 0.7867 1 ]
ALEX_PBE
agm004170003
ScSb2Se
data_[Sc2Sb4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8642] _cell_length_b [4.2036] _cell_length_c [13.7148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [ScSb2Se] _chemical_formula_sum '[Sc2 Sb4 Se2]' _cell_volume [222.7735] _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 0.5405 1 Sb Sb1 2 0.0000 0.0000 0.9689 1 Sb Sb2 2 0.0000 0.5000 0.8218 1 Se Se3 2 0.0000 0.5000 0.1688 1 ]
ALEX_SCAN
agm001806357
CsTlSbTe2
data_[Cs1Tl1Sb1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9216] _cell_length_b [5.9216] _cell_length_c [5.6215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsTlSbTe2] _chemical_formula_sum '[Cs1 Tl1 Sb1 Te2]' _cell_volume [197.1206] _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 0.5000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm005433634
K5Pt
data_[K20Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.1243] _cell_length_b [10.1243] _cell_length_c [10.1243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K5Pt] _chemical_formula_sum '[K20 Pt4]' _cell_volume [1037.7461] _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 16 0.1279 0.1279 0.3721 1 K K1 4 0.2500 0.2500 0.7500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004315397
Li2TaRe
data_[Li4Ta2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1397] _cell_length_b [9.4494] _cell_length_c [2.5969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2TaRe] _chemical_formula_sum '[Li4 Ta2 Re2]' _cell_volume [126.1248] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.0000 1 Ta Ta1 2 0.0000 0.0000 0.5000 1 Re Re2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002949456
Ba(VRu)2
data_[Ba2V4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1439] _cell_length_b [4.1439] _cell_length_c [12.0666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(VRu)2] _chemical_formula_sum '[Ba2 V4 Ru4]' _cell_volume [207.2025] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 V V1 4 0.0000 0.5000 0.2500 1 Ru Ru2 4 0.0000 0.0000 0.3576 1 ]
ALEX_SCAN
agm004072989
MgTcHg2
data_[Mg4Tc4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5890] _cell_length_b [6.5890] _cell_length_c [6.5890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgTcHg2] _chemical_formula_sum '[Mg4 Tc4 Hg8]' _cell_volume [286.0549] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001412784
TbGdThPa
data_[Tb4Gd4Th4Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8691] _cell_length_b [7.8691] _cell_length_c [7.8691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbGdThPa] _chemical_formula_sum '[Tb4 Gd4 Th4 Pa4]' _cell_volume [487.2807] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Th Th2 4 0.0000 0.0000 0.0000 1 Pa Pa3 4 0.2500 0.2500 0.2500 1 ]
JARVIS-DFT
JVASP-157569
Tl2OsCl6
data_[Tl8Os4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.7519] _cell_length_b [9.7519] _cell_length_c [9.7519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2OsCl6] _chemical_formula_sum '[Tl8 Os4 Cl24]' _cell_volume [927.3984] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2500 0.2500 0.2500 1 Os Os1 4 0.0000 0.0000 0.0000 1 Cl Cl2 24 0.0000 0.0000 0.2410 1 ]
ALEX_PBE
agm003404436
Ca(SmCd)2
data_[Ca2Sm4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0379] _cell_length_b [16.6788] _cell_length_c [3.5834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca(SmCd)2] _chemical_formula_sum '[Ca2 Sm4 Cd4]' _cell_volume [301.1006] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.3677 0.5000 1 Cd Cd2 4 0.0000 0.1982 0.0000 1 ]
ALEX_PBE
agm004216856
Ca2RePb
data_[Ca2Re1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0476] _cell_length_b [4.6062] _cell_length_c [6.8193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ca2RePb] _chemical_formula_sum '[Ca2 Re1 Pb1]' _cell_volume [95.7275] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2665 1 Re Re1 1 0.5000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm001569204
LiBiB2Pt
data_[Li1Bi1B2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1528] _cell_length_b [4.1528] _cell_length_c [4.4690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiBiB2Pt] _chemical_formula_sum '[Li1 Bi1 B2 Pt1]' _cell_volume [77.0702] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 B B2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003269394
CaPt4Pb
data_[Ca4Pt16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6027] _cell_length_b [7.6027] _cell_length_c [7.6027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPt4Pb] _chemical_formula_sum '[Ca4 Pt16 Pb4]' _cell_volume [439.4520] _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 0.2500 0.2500 0.7500 1 Pt Pt1 16 0.1250 0.1250 0.3750 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003540621
Ca2LaAl9
data_[Ca6La3Al27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6732] _cell_length_b [5.6732] _cell_length_c [26.7586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2LaAl9] _chemical_formula_sum '[Ca6 La3 Al27]' _cell_volume [745.8594] _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 [ Ca Ca0 6 0.0000 0.0000 0.1418 1 La La1 3 0.0000 0.0000 0.0000 1 Al Al2 18 0.0055 0.5027 0.9178 1 Al Al3 6 0.0000 0.0000 0.3353 1 Al Al4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003771845
SnPdAu6
data_[Sn1Pd1Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.8934] _cell_length_b [5.8934] _cell_length_c [4.8600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SnPdAu6] _chemical_formula_sum '[Sn1 Pd1 Au6]' _cell_volume [146.1836] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.3333 0.6667 0.0000 1 Pd Pd1 1 0.0000 0.0000 0.5000 1 Au Au2 3 0.3282 0.1641 0.0000 1 Au Au3 3 0.5017 0.0034 0.5000 1 ]
ALEX_PBE
agm002472225
Zr3PtF
data_[Zr3Pt1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4717] _cell_length_b [4.4717] _cell_length_c [4.4717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr3PtF] _chemical_formula_sum '[Zr3 Pt1 F1]' _cell_volume [89.4147] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 F F2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005048956
KPrTiO4
data_[K2Pr2Ti2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.1814] _cell_length_b [6.0768] _cell_length_c [7.5696] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KPrTiO4] _chemical_formula_sum '[K2 Pr2 Ti2 O8]' _cell_volume [278.1895] _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 0.3347 0.2500 0.0997 1 Pr Pr1 2 0.1953 0.2500 0.5581 1 Ti Ti2 2 0.2827 0.7500 0.3384 1 O O3 4 0.0831 0.5198 0.3293 1 O O4 2 0.4593 0.7500 0.5581 1 O O5 2 0.4882 0.7500 0.1955 1 ]
MP
mp-5207
Sc(PO3)3
data_[Sc16P48O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [14.5723] _cell_length_b [14.5723] _cell_length_c [14.5723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Sc(PO3)3] _chemical_formula_sum '[Sc16 P48 O144]' _cell_volume [3094.4254] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 16 0.1039 0.1039 0.1039 1 P P1 48 0.0450 0.1245 0.3333 1 O O2 48 0.0126 0.3989 0.6775 1 O O3 48 0.0277 0.3646 0.0563 1 O O4 48 0.0616 0.3466 0.3432 1 ]
ALEX_PBE
agm004157509
ReNiAu
data_[Re1Ni1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3737] _cell_length_b [4.3737] _cell_length_c [2.6335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ReNiAu] _chemical_formula_sum '[Re1 Ni1 Au1]' _cell_volume [43.6290] _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 [ Re Re0 1 0.6667 0.3333 0.5000 1 Ni Ni1 1 0.3333 0.6667 0.0000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
OQMD
987771
DyZrCu
data_[Dy4Zr4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4996] _cell_length_b [6.4996] _cell_length_c [6.4996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyZrCu] _chemical_formula_sum '[Dy4 Zr4 Cu4]' _cell_volume [274.5771] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006024797
Sm4Sb3Pb
data_[Sm4Sb3Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.3413] _cell_length_b [6.3413] _cell_length_c [6.3413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sm4Sb3Pb] _chemical_formula_sum '[Sm4 Sb3 Pb1]' _cell_volume [255.0017] _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 [ Sm Sm0 3 0.0000 0.0000 0.5000 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Sb Sb2 3 0.0000 0.5000 0.5000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004660932
DyHo6Er2Th3
data_[Dy2Ho12Er4Th6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1483] _cell_length_b [10.6431] _cell_length_c [11.6669] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1314] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyHo6Er2Th3] _chemical_formula_sum '[Dy2 Ho12 Er4 Th6]' _cell_volume [751.5459] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Ho Ho1 8 0.2492 0.3333 0.7473 1 Ho Ho2 4 0.2494 0.0000 0.7472 1 Er Er3 4 0.0000 0.3333 0.0000 1 Th Th4 4 0.0000 0.1666 0.5000 1 Th Th5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002820376
CrRh2Br
data_[Cr4Rh8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9468] _cell_length_b [5.9468] _cell_length_c [9.3888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CrRh2Br] _chemical_formula_sum '[Cr4 Rh8 Br4]' _cell_volume [332.0245] _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 [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Rh Rh1 8 0.2080 0.2500 0.6250 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005837676
Sn2Pt9Au
data_[Sn2Pt9Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0419] _cell_length_b [4.0419] _cell_length_c [12.1527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sn2Pt9Au] _chemical_formula_sum '[Sn2 Pt9 Au1]' _cell_volume [198.5385] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.0000 0.3277 1 Pt Pt1 4 0.0000 0.5000 0.1670 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 Pt Pt3 2 0.5000 0.5000 0.3354 1 Pt Pt4 1 0.5000 0.5000 0.0000 1 Au Au5 1 0.0000 0.0000 0.0000 1 ]
OQMD
845037
LaBiTe
data_[La4Bi4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5535] _cell_length_b [7.5535] _cell_length_c [7.5535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaBiTe] _chemical_formula_sum '[La4 Bi4 Te4]' _cell_volume [430.9687] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002703599
TlTe2Mo
data_[Tl4Te8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0911] _cell_length_b [7.0911] _cell_length_c [7.0911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TlTe2Mo] _chemical_formula_sum '[Tl4 Te8 Mo4]' _cell_volume [356.5685] _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 [ Tl Tl0 4 0.0000 0.0000 0.5000 1 Te Te1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004697675
Rb3Sc3PaTe8
data_[Rb9Sc9Pa3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6279] _cell_length_b [8.6279] _cell_length_c [25.9787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Sc3PaTe8] _chemical_formula_sum '[Rb9 Sc9 Pa3 Te24]' _cell_volume [1674.7623] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Sc Sc1 9 0.0000 0.5000 0.0000 1 Pa Pa2 3 -0.0000 -0.0000 0.0000 1 Te Te3 18 0.0131 0.5065 0.2686 1 Te Te4 6 0.0000 0.0000 0.2705 1 ]