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8.78k
ALEX_PBE
agm006048539
Mn(Co2H)4
data_[Mn2Co16H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4910] _cell_length_b [2.5805] _cell_length_c [8.5965] _cell_angle_alpha [90.0000] _cell_angle_beta [129.4260] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn(Co2H)4] _chemical_formula_sum '[Mn2 Co16 H8]' _cell_volume [214.0343] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.5000 1 Co Co1 4 0.0368 0.5000 0.2413 1 Co Co2 4 0.1282 0.0000 0.0934 1 Co Co3 4 0.1664 0.0000 0.8302 1 Co Co4 4 0.2027 0.0000 0.5765 1 H H5 4 0.1470 0.5000 0.9609 1 H H6 4 0.1675 0.0000 0.3353 1 ]
ALEX_PBE
agm001934190
HoAs2Ru
data_[Ho3As6Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9852] _cell_length_b [3.9852] _cell_length_c [16.7214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoAs2Ru] _chemical_formula_sum '[Ho3 As6 Ru3]' _cell_volume [229.9898] _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 [ Ho Ho0 3 -0.0000 -0.0000 0.5000 1 As As1 6 0.0000 0.0000 0.2679 1 Ru Ru2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004853774
K2ThGeTe4
data_[K2Th1Ge1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8811] _cell_length_b [4.5751] _cell_length_c [8.5447] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5835] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2ThGeTe4] _chemical_formula_sum '[K2 Th1 Ge1 Te4]' _cell_volume [293.6999] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 K K1 1 0.5000 0.5000 0.0000 1 Th Th2 1 0.5000 0.0000 0.5000 1 Ge Ge3 1 0.0000 0.5000 0.5000 1 Te Te4 2 0.2306 0.0000 0.7010 1 Te Te5 2 0.2572 0.5000 0.2922 1 ]
ALEX_PBE
agm004951160
LiNpIn2O6
data_[Li3Np3In6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.5602] _cell_length_b [5.5602] _cell_length_c [14.9502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LiNpIn2O6] _chemical_formula_sum '[Li3 Np3 In6 O18]' _cell_volume [400.2764] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.1969 1 Np Np1 3 0.0000 0.0000 0.6810 1 In In2 3 0.0000 0.0000 0.4749 1 In In3 3 0.0000 0.0000 0.9812 1 O O4 9 0.0020 0.7061 0.5861 1 O O5 9 0.0262 0.3541 0.7486 1 ]
OQMD
378899
CoAs2Pd
data_[Co4As8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1878] _cell_length_b [6.1878] _cell_length_c [6.1878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoAs2Pd] _chemical_formula_sum '[Co4 As8 Pd4]' _cell_volume [236.9216] _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 [ Co Co0 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003308430
Ba3(TeBr)2
data_[Ba6Te4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2038] _cell_length_b [4.9313] _cell_length_c [8.5604] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7898] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba3(TeBr)2] _chemical_formula_sum '[Ba6 Te4 Br4]' _cell_volume [679.8223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2222 0.5000 0.2174 1 Ba Ba1 2 0.0000 0.0000 0.5000 1 Te Te2 4 0.1383 0.5000 0.7675 1 Br Br3 4 0.1369 0.0000 0.3371 1 ]
ALEX_PBE
agm001767696
BaReS2Cl
data_[Ba1Re1S2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7104] _cell_length_b [4.7104] _cell_length_c [5.1419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaReS2Cl] _chemical_formula_sum '[Ba1 Re1 S2 Cl1]' _cell_volume [114.0854] _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 Re Re1 1 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm003184208
YScPt2
data_[Y2Sc2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3911] _cell_length_b [3.5556] _cell_length_c [10.1509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YScPt2] _chemical_formula_sum '[Y2 Sc2 Pt4]' _cell_volume [158.4869] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.2341 1 Sc Sc1 2 0.5000 0.0000 0.5126 1 Pt Pt2 2 0.0000 0.0000 0.9634 1 Pt Pt3 2 0.5000 0.0000 0.7899 1 ]
OQMD
386667
YbCr2Ir
data_[Yb4Cr8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1238] _cell_length_b [6.1238] _cell_length_c [6.1238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbCr2Ir] _chemical_formula_sum '[Yb4 Cr8 Ir4]' _cell_volume [229.6450] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Cr Cr1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001959799
U2PaIr
data_[U6Pa3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Pa 1.5000 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9185] _cell_length_b [4.9185] _cell_length_c [11.5294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [U2PaIr] _chemical_formula_sum '[U6 Pa3 Ir3]' _cell_volume [241.5425] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 6 0.0000 0.0000 0.2580 1 Pa Pa1 3 -0.0000 -0.0000 0.5000 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002865445
Na2CaOs
data_[Na8Ca4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1664] _cell_length_b [4.1664] _cell_length_c [22.7741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2CaOs] _chemical_formula_sum '[Na8 Ca4 Os4]' _cell_volume [395.3284] _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 8 0.2213 0.2500 0.1250 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001918929
VPdRhAu
data_[V4Pd4Rh4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2663] _cell_length_b [6.2663] _cell_length_c [6.2663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [VPdRhAu] _chemical_formula_sum '[V4 Pd4 Rh4 Au4]' _cell_volume [246.0577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004507862
Nd2SmGe3Pt4
data_[Nd2Sm1Ge3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3476] _cell_length_b [4.3476] _cell_length_c [11.2172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2SmGe3Pt4] _chemical_formula_sum '[Nd2 Sm1 Ge3 Pt4]' _cell_volume [212.0249] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.2805 1 Sm Sm1 1 0.5000 0.5000 0.0000 1 Ge Ge2 2 0.0000 0.5000 0.6201 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.8390 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003880422
Y2ZrIn
data_[Y4Zr2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.8116] _cell_length_b [9.3289] _cell_length_c [3.3768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y2ZrIn] _chemical_formula_sum '[Y4 Zr2 In2]' _cell_volume [214.5752] _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 0.2500 0.2500 0.0000 1 Zr Zr1 2 0.0000 0.5000 0.5000 1 In In2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004626480
K3Pm2PuO6
data_[K6Pm4Pu2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2408] _cell_length_b [10.8091] _cell_length_c [6.6270] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3126] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Pm2PuO6] _chemical_formula_sum '[K6 Pm4 Pu2 O12]' _cell_volume [424.4024] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1664 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Pm Pm2 4 0.0000 0.3333 0.0000 1 Pu Pu3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2284 0.1651 0.1897 1 O O5 4 0.2330 0.5000 0.1894 1 ]
ALEX_PBE
agm001821226
In12Bi3P5
data_[In96Bi24P40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.9724] _cell_length_b [16.9724] _cell_length_c [16.9724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [In12Bi3P5] _chemical_formula_sum '[In96 Bi24 P40]' _cell_volume [4889.1495] _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 [ In In0 96 0.0246 0.0642 0.6502 1 Bi Bi1 24 0.0000 0.2500 0.1250 1 P P2 24 0.0000 0.2500 0.3750 1 P P3 16 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002620827
Mn3VZn
data_[Mn3V1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3809] _cell_length_b [4.3809] _cell_length_c [4.3809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3VZn] _chemical_formula_sum '[Mn3 V1 Zn1]' _cell_volume [84.0809] _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 3 0.0000 0.5000 0.5000 1 V V1 1 0.5000 0.5000 0.5000 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001284023
Tb3Ho
data_[Tb6Ho2] 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 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6207] _cell_length_b [11.3002] _cell_length_c [6.2571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tb3Ho] _chemical_formula_sum '[Tb6 Ho2]' _cell_volume [256.0046] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2506 0.6672 1 Tb Tb1 2 0.0000 0.5000 1.0000 1 Ho Ho2 2 0.0000 0.0000 0.9990 1 ]
ALEX_PBE
agm004880155
BaOs2RhO8
data_[Ba2Os4Rh2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9841] _cell_length_b [6.4426] _cell_length_c [7.0924] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2183] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaOs2RhO8] _chemical_formula_sum '[Ba2 Os4 Rh2 O16]' _cell_volume [348.4709] _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 0.5000 1 Os Os1 4 0.0509 0.5000 0.7457 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0421 0.2516 0.2149 1 O O4 4 0.1606 0.5000 0.5473 1 O O5 4 0.2459 0.5000 0.9691 1 ]
ALEX_PBE
agm003600776
CaAlH
data_[Ca2Al2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.8368] _cell_length_b [3.0739] _cell_length_c [7.1924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CaAlH] _chemical_formula_sum '[Ca2 Al2 H2]' _cell_volume [106.9364] _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 0.2500 0.0000 0.8351 1 Al Al1 2 0.2500 0.5000 0.4158 1 H H2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1630712
DyEr(AlPd2)2
data_[Dy1Er1Al2Pd4] 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 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3584] _cell_length_b [4.3584] _cell_length_c [9.0849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [DyEr(AlPd2)2] _chemical_formula_sum '[Dy1 Er1 Al2 Pd4]' _cell_volume [149.4569] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.6667 0.3333 0.5000 1 Al Al2 2 0.3333 0.6667 0.2510 1 Pd Pd3 2 0.0000 0.0000 0.3329 1 Pd Pd4 2 0.6667 0.3333 0.1711 1 ]
ALEX_PBE
agm004404715
MgTa2Re
data_[Mg1Ta2Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.7679] _cell_length_b [4.6195] _cell_length_c [5.4920] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MgTa2Re] _chemical_formula_sum '[Mg1 Ta2 Re1]' _cell_volume [69.1064] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.4560 0.0000 0.5020 1 Ta Ta1 1 0.0385 0.0000 0.9857 1 Ta Ta2 1 0.7500 0.5000 0.2514 1 Re Re3 1 0.2555 0.5000 0.7610 1 ]
OQMD
379797
PuUAs2
data_[Pu4U4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0168] _cell_length_b [7.0168] _cell_length_c [7.0168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuUAs2] _chemical_formula_sum '[Pu4 U4 As8]' _cell_volume [345.4735] _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 0.5000 1 U U1 4 0.0000 0.0000 0.0000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005113180
Mg2HN
data_[Mg6H3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1838] _cell_length_b [3.1838] _cell_length_c [16.4632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Mg2HN] _chemical_formula_sum '[Mg6 H3 N3]' _cell_volume [144.5218] _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 [ Mg Mg0 3 0.0000 0.0000 0.7243 1 Mg Mg1 3 0.0000 0.0000 0.9311 1 H H2 3 0.0000 0.0000 0.5128 1 N N3 3 0.0000 0.0000 0.3317 1 ]
ALEX_PBE
agm001042031
LaGaC
data_[La4Ga4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4794] _cell_length_b [9.4567] _cell_length_c [4.7878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaGaC] _chemical_formula_sum '[La4 Ga4 C4]' _cell_volume [248.0931] _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 0.3091 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.1812 0.7500 1 ]
ALEX_PBE
agm003766963
Ga6CoRh
data_[Ga18Co3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3350] _cell_length_b [8.3350] _cell_length_c [6.5075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ga6CoRh] _chemical_formula_sum '[Ga18 Co3 Rh3]' _cell_volume [391.5219] _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 [ Ga Ga0 18 0.0303 0.5152 0.2956 1 Co Co1 3 0.0000 0.0000 0.5000 1 Rh Rh2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002925115
V(TcH)2
data_[V2Tc4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0309] _cell_length_b [3.0309] _cell_length_c [10.5689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V(TcH)2] _chemical_formula_sum '[V2 Tc4 H4]' _cell_volume [97.0903] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.3607 1 H H2 4 0.0000 0.5000 0.2500 1 ]
MP
mp-1220546
NbCrFe
data_[Nb8Cr8Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.8025] _cell_length_b [4.8285] _cell_length_c [8.4933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NbCrFe] _chemical_formula_sum '[Nb8 Cr8 Fe8]' _cell_volume [319.9768] _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 [ Nb Nb0 4 0.1924 0.0000 0.6668 1 Nb Nb1 4 0.3147 0.0000 0.3342 1 Cr Cr2 4 0.0000 0.2441 0.4142 1 Cr Cr3 4 0.2591 0.0000 0.0009 1 Fe Fe4 4 0.5000 0.2436 0.5847 1 Fe Fe5 2 0.0000 0.0000 0.1708 1 Fe Fe6 2 0.5000 0.0000 0.8275 1 ]
ALEX_PBE
agm001529867
InTcSnW2
data_[In1Tc1Sn1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9574] _cell_length_b [4.9574] _cell_length_c [5.1106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InTcSnW2] _chemical_formula_sum '[In1 Tc1 Sn1 W2]' _cell_volume [125.5940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.0000 1 W W3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004292851
TlSi2Ru
data_[Tl2Si4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4513] _cell_length_b [8.4256] _cell_length_c [3.3038] _cell_angle_alpha [90.0000] _cell_angle_beta [113.8694] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlSi2Ru] _chemical_formula_sum '[Tl2 Si4 Ru2]' _cell_volume [138.7655] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003965153
LaAsW
data_[La1As1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.6396] _cell_length_b [3.6396] _cell_length_c [6.0887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaAsW] _chemical_formula_sum '[La1 As1 W1]' _cell_volume [69.8472] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.6667 0.3333 0.3207 1 As As1 1 0.0000 0.0000 0.9557 1 W W2 1 0.3333 0.6667 0.7236 1 ]
ALEX_PBE
agm005972949
Tb6Tm3Th
data_[Tb18Tm9Th3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.7604] _cell_length_b [9.7604] _cell_length_c [11.8686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [Tb6Tm3Th] _chemical_formula_sum '[Tb18 Tm9 Th3]' _cell_volume [979.1799] _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 9 0.0000 0.3333 0.5000 1 Tb Tb1 9 0.0000 0.6639 0.0000 1 Tm Tm2 6 0.0000 0.0000 0.2419 1 Tm Tm3 3 0.0000 0.0000 0.0000 1 Th Th4 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003721980
CdSnS3
data_[Cd2Sn2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8254] _cell_length_b [7.0332] _cell_length_c [12.3430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CdSnS3] _chemical_formula_sum '[Cd2 Sn2 S6]' _cell_volume [332.0835] _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 0.5000 0.0000 0.9035 1 Sn Sn1 2 0.0000 0.0000 0.5819 1 S S2 4 0.5000 0.2413 0.5537 1 S S3 2 0.0000 0.0000 0.7792 1 ]
ALEX_PBE
agm005836064
LaY5Er2
data_[La4Y20Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.2907] _cell_length_b [11.4105] _cell_length_c [12.6278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [LaY5Er2] _chemical_formula_sum '[La4 Y20 Er8]' _cell_volume [1050.5172] _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 0.1787 1 Y Y1 8 0.2497 0.0000 0.9310 1 Y Y2 8 0.2500 0.2500 0.2639 1 Y Y3 4 0.0000 0.0000 0.6812 1 Er Er4 8 0.0000 0.2478 0.5141 1 ]
ALEX_SCAN
agm004412442
PbW
data_[Pb8W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.8350] _cell_length_b [6.8350] _cell_length_c [6.8350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PbW] _chemical_formula_sum '[Pb8 W8]' _cell_volume [319.3160] _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 [ Pb Pb0 8 0.0000 0.0000 0.0000 1 W W1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004778806
CaTh2CuN4
data_[Ca4Th8Cu4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6941] _cell_length_b [11.9711] _cell_length_c [12.0259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaTh2CuN4] _chemical_formula_sum '[Ca4 Th8 Cu4 N16]' _cell_volume [531.8156] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0739 0.7500 1 Th Th1 8 0.0000 0.3684 0.5602 1 Cu Cu2 4 0.0000 0.2001 0.2500 1 N N3 8 0.0000 0.2560 0.1035 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4369 0.7500 1 ]
ALEX_PBE
agm004956900
HfTlAg2F6
data_[Hf1Tl1Ag2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5218] _cell_length_b [5.6050] _cell_length_c [6.2987] _cell_angle_alpha [88.4410] _cell_angle_beta [73.9399] _cell_angle_gamma [69.7649] _symmetry_Int_Tables_number [2] _chemical_formula_structural [HfTlAg2F6] _chemical_formula_sum '[Hf1 Tl1 Ag2 F6]' _cell_volume [175.2648] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.0000 0.5000 0.0000 1 Ag Ag2 2 0.4497 0.6789 0.8535 1 F F3 2 0.2002 0.0664 0.7028 1 F F4 2 0.2215 0.6291 0.4783 1 F F5 2 0.2573 0.0643 0.2266 1 ]
ALEX_SCAN
agm002329287
Nb2AlFe3
data_[Nb4Al2Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.8242] _cell_length_b [4.8242] _cell_length_c [7.8986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Nb2AlFe3] _chemical_formula_sum '[Nb4 Al2 Fe6]' _cell_volume [159.1947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.3333 0.6667 0.0650 1 Al Al1 2 0.0000 0.0000 0.0000 1 Fe Fe2 6 0.1728 0.3456 0.7500 1 ]
ALEX_PBE
agm005107978
Y2TmI
data_[Y6Tm3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7644] _cell_length_b [3.7644] _cell_length_c [30.9793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Y2TmI] _chemical_formula_sum '[Y6 Tm3 I3]' _cell_volume [380.1841] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.0800 1 Y Y1 3 0.0000 0.0000 0.2536 1 Tm Tm2 3 0.0000 0.0000 0.4997 1 I I3 3 0.0000 0.0000 0.6667 1 ]
OQMD
1645879
Dy2CuNi
data_[Dy4Cu2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4233] _cell_length_b [4.2522] _cell_length_c [7.1348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2474] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Dy2CuNi] _chemical_formula_sum '[Dy4 Cu2 Ni2]' _cell_volume [164.5342] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.1333 0.2500 0.8308 1 Dy Dy1 2 0.3720 0.2500 0.3063 1 Cu Cu2 2 0.1223 0.7500 0.5359 1 Ni Ni3 2 0.3716 0.7500 0.0365 1 ]
OQMD
1608665
TiV5Ir2
data_[Ti1V5Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7912] _cell_length_b [4.7912] _cell_length_c [4.7994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [TiV5Ir2] _chemical_formula_sum '[Ti1 V5 Ir2]' _cell_volume [110.1735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 V V1 4 0.2518 0.5000 0.7512 1 V V2 1 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.2544 1 ]
ALEX_PBE
agm003573781
Tm3AuO6
data_[Tm12Au4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [8.9319] _cell_length_b [11.0304] _cell_length_c [5.5092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tm3AuO6] _chemical_formula_sum '[Tm12 Au4 O24]' _cell_volume [542.7806] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.2157 0.1208 0.5411 1 Tm Tm1 4 0.0000 0.3996 0.5929 1 Au Au2 4 0.0000 0.1332 0.0328 1 O O3 8 0.1540 0.2628 0.8063 1 O O4 8 0.1581 0.4820 0.3150 1 O O5 4 0.0000 0.0376 0.7072 1 O O6 4 0.0000 0.2165 0.3569 1 ]
OQMD
393093
PuV2Ag
data_[Pu4V8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3045] _cell_length_b [6.3045] _cell_length_c [6.3045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PuV2Ag] _chemical_formula_sum '[Pu4 V8 Ag4]' _cell_volume [250.5818] _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 V V1 8 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003714069
Pm3CdPd
data_[Pm24Cd8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.7872] _cell_length_b [9.7434] _cell_length_c [16.9012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pm3CdPd] _chemical_formula_sum '[Pm24 Cd8 Pd8]' _cell_volume [1117.6878] _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 [ Pm Pm0 16 0.0000 0.1867 0.3945 1 Pm Pm1 8 0.0000 0.0000 0.2010 1 Cd Cd2 8 0.2022 0.0000 0.0000 1 Pd Pd3 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003584007
In3OF7
data_[In3O1F7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [6.7104] _cell_length_b [6.7104] _cell_length_c [4.7781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [In3OF7] _chemical_formula_sum '[In3 O1 F7]' _cell_volume [186.3318] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 3 0.0136 0.5068 0.7720 1 O O1 1 0.3333 0.6667 0.5630 1 F F2 3 0.1790 0.3579 0.0100 1 F F3 3 0.3720 0.1860 0.5691 1 F F4 1 0.6667 0.3333 0.9988 1 ]
ALEX_PBE
agm002033603
Cs(BaZr)2
data_[Cs2Ba4Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.2627] _cell_length_b [7.3984] _cell_length_c [16.8646] _cell_angle_alpha [82.0945] _cell_angle_beta [89.4732] _cell_angle_gamma [73.4101] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cs(BaZr)2] _chemical_formula_sum '[Cs2 Ba4 Zr4]' _cell_volume [504.6201] _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 0.3429 0.7836 0.9202 1 Ba Ba1 2 0.0588 0.3618 0.7583 1 Ba Ba2 2 0.2247 0.0654 0.3474 1 Zr Zr3 2 0.1056 0.2847 0.5315 1 Zr Zr4 2 0.4739 0.5457 0.5822 1 ]
ALEX_PBE
agm004817501
Y2ZrUAs4
data_[Y2Zr1U1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9786] _cell_length_b [4.0319] _cell_length_c [7.0376] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0803] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Y2ZrUAs4] _chemical_formula_sum '[Y2 Zr1 U1 As4]' _cell_volume [187.1390] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.5000 0.5000 1 Y Y1 1 0.5000 0.0000 0.5000 1 Zr Zr2 1 0.0000 0.0000 0.0000 1 U U3 1 0.5000 0.5000 0.0000 1 As As4 2 0.2421 0.5000 0.2383 1 As As5 2 0.2465 0.0000 0.7564 1 ]
MP
mp-1214469
CaCd(NO3)4
data_[Ca3Cd3N12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [7.6946] _cell_length_b [7.6946] _cell_length_c [17.5179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [CaCd(NO3)4] _chemical_formula_sum '[Ca3 Cd3 N12 O36]' _cell_volume [898.2186] _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 3 0.0000 0.4912 0.1667 1 Cd Cd1 3 0.0000 0.9964 0.6667 1 N N2 6 0.0548 0.7376 0.8924 1 N N3 6 0.1006 0.3197 0.4389 1 O O4 6 0.0421 0.7641 0.0793 1 O O5 6 0.0760 0.2932 0.9197 1 O O6 6 0.0864 0.2753 0.2481 1 O O7 6 0.1153 0.7860 0.4167 1 O O8 6 0.1523 0.4544 0.4875 1 O O9 6 0.1977 0.7190 0.7810 1 ]
ALEX_PBE
agm005675018
Sn2Bi4Pb5
data_[Sn4Bi8Pb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6596] _cell_length_b [5.6994] _cell_length_c [9.2200] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3352] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sn2Bi4Pb5] _chemical_formula_sum '[Sn4 Bi8 Pb10]' _cell_volume [762.2023] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0586 0.5000 0.3742 1 Bi Bi1 4 0.0369 0.0000 0.7213 1 Bi Bi2 4 0.2231 0.5000 0.1837 1 Pb Pb3 4 0.1371 0.0000 0.0662 1 Pb Pb4 4 0.1857 0.0000 0.4651 1 Pb Pb5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001697701
TaBiNF2
data_[Ta1Bi1N1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 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 [4.2953] _cell_length_b [4.2953] _cell_length_c [4.0915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaBiNF2] _chemical_formula_sum '[Ta1 Bi1 N1 F2]' _cell_volume [75.4887] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005076183
TmTeRuO6
data_[Tm2Te2Ru2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.4220] _cell_length_b [5.4220] _cell_length_c [8.6176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [TmTeRuO6] _chemical_formula_sum '[Tm2 Te2 Ru2 O12]' _cell_volume [219.3995] _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 [ Tm Tm0 2 0.3333 0.6667 0.2500 1 Te Te1 2 0.3333 0.6667 0.7500 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0289 0.3445 0.6243 1 ]
ALEX_PBE
agm003491775
La2InBi6
data_[La4In2Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.7300] _cell_length_b [9.7273] _cell_length_c [14.4704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2InBi6] _chemical_formula_sum '[La4 In2 Bi12]' _cell_volume [665.7889] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.3417 1 In In1 2 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.0000 0.2428 0.1688 1 Bi Bi3 4 0.0000 0.2657 0.5000 1 ]
ALEX_PBE
agm003736362
Cs4KRb
data_[Cs8K2Rb2] 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 Rb 0.8200 2.3500 1.6600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [8.4320] _cell_length_b [10.1530] _cell_length_c [14.5552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Cs4KRb] _chemical_formula_sum '[Cs8 K2 Rb2]' _cell_volume [1246.0754] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2504 0.2446 1 Cs Cs1 2 0.0000 0.0000 0.9200 1 Cs Cs2 2 0.0000 0.5000 0.5871 1 Rb Rb3 2 0.0000 0.0000 0.5821 1 K K4 2 0.0000 0.5000 0.9167 1 ]
ALEX_SCAN
agm002196917
ErAlCu
data_[Er2Al2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3677] _cell_length_b [4.3677] _cell_length_c [6.7181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ErAlCu] _chemical_formula_sum '[Er2 Al2 Cu2]' _cell_volume [110.9920] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.3333 0.6667 0.7500 1 Cu Cu2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm006126054
Pm5ThIr4
data_[Pm10Th2Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3909] _cell_length_b [4.7963] _cell_length_c [7.1432] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5ThIr4] _chemical_formula_sum '[Pm10 Th2 Ir8]' _cell_volume [523.3214] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1655 0.0000 0.0423 1 Pm Pm1 4 0.1717 0.0000 0.5490 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Th Th3 2 0.0000 0.5000 0.5000 1 Ir Ir4 4 0.0092 0.0000 0.2689 1 Ir Ir5 4 0.1557 0.5000 0.7720 1 ]
ALEX_PBE
agm005938905
Np2AgBr8
data_[Np4Ag2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9385] _cell_length_b [12.4454] _cell_length_c [6.1146] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9735] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Np2AgBr8] _chemical_formula_sum '[Np4 Ag2 Br16]' _cell_volume [660.0825] _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 [ Np Np0 4 0.0000 0.3123 0.0000 1 Ag Ag1 2 0.0000 0.0000 0.5000 1 Br Br2 8 0.2092 0.1331 0.1109 1 Br Br3 4 0.0000 0.2110 0.5000 1 Br Br4 4 0.1047 0.5000 0.2880 1 ]
ALEX_PBE
agm002263697
DyCoPt
data_[Dy3Co3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7959] _cell_length_b [6.7959] _cell_length_c [4.1415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [DyCoPt] _chemical_formula_sum '[Dy3 Co3 Pt3]' _cell_volume [165.6460] _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 3 0.0000 0.4130 0.5000 1 Co Co1 3 0.0000 0.7822 0.0000 1 Pt Pt2 2 0.3333 0.6667 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
MP
mp-1215807
Yb4CrS7
data_[Yb8Cr2S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cr 1.6600 1.4000 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.7509] _cell_length_b [3.7210] _cell_length_c [11.3330] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5633] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Yb4CrS7] _chemical_formula_sum '[Yb8 Cr2 S14]' _cell_volume [520.4348] _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 [ Yb Yb0 2 0.0003 0.0000 0.0049 1 Yb Yb1 2 0.1971 0.5000 0.7983 1 Yb Yb2 2 0.3081 0.0000 0.1987 1 Yb Yb3 2 0.3846 0.5000 0.5653 1 Cr Cr4 2 0.1186 0.0000 0.4240 1 S S5 2 0.0213 0.5000 0.4863 1 S S6 2 0.0319 0.0000 0.7796 1 S S7 2 0.1667 0.5000 0.0696 1 S S8 2 0.2112 0.5000 0.3556 1 S S9 2 0.2447 0.0000 0.6204 1 S S10 2 0.3342 0.0000 0.9527 1 S S11 2 0.4813 0.5000 0.2447 1 ]
OQMD
1127019
NbCr2Cd
data_[Nb4Cr8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3635] _cell_length_b [6.3635] _cell_length_c [6.3635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbCr2Cd] _chemical_formula_sum '[Nb4 Cr8 Cd4]' _cell_volume [257.6880] _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 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 Cd Cd3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003264649
MnFe3
data_[Mn2Fe6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.8542] _cell_length_b [4.8666] _cell_length_c [4.2207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [MnFe3] _chemical_formula_sum '[Mn2 Fe6]' _cell_volume [79.1676] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.3335 1 Fe Fe1 4 0.0000 0.2503 0.8330 1 Fe Fe2 2 0.0000 0.5000 0.3327 1 ]
ALEX_PBE
agm001368463
PrScZnOs
data_[Pr4Sc4Zn4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9126] _cell_length_b [6.9126] _cell_length_c [6.9126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrScZnOs] _chemical_formula_sum '[Pr4 Sc4 Zn4 Os4]' _cell_volume [330.3106] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004451982
YHg
data_[Y8Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [9.0029] _cell_length_b [9.0029] _cell_length_c [9.0029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [YHg] _chemical_formula_sum '[Y8 Hg8]' _cell_volume [729.7049] _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 [ Y Y0 8 0.1920 0.1920 0.1920 1 Hg Hg1 8 0.1238 0.8762 0.1238 1 ]
ALEX_PBE
agm003522587
Ac8LaNd2
data_[Ac16La2Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3380] _cell_length_b [12.7837] _cell_length_c [6.2424] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1627] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac8LaNd2] _chemical_formula_sum '[Ac16 La2 Nd4]' _cell_volume [1036.4327] _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 8 0.1049 0.2460 0.7912 1 Ac Ac1 4 0.0810 0.5000 0.2931 1 Ac Ac2 4 0.2341 0.5000 0.8874 1 La La3 2 0.0000 0.0000 0.0000 1 Nd Nd4 4 0.1321 0.0000 0.5255 1 ]
ALEX_PBE
agm005856977
Th(Cu2P)2
data_[Th2Cu8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.3652] _cell_length_b [7.3652] _cell_length_c [3.8898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Th(Cu2P)2] _chemical_formula_sum '[Th2 Cu8 P4]' _cell_volume [211.0106] _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 [ Th Th0 2 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.0835 0.3399 0.0000 1 P P2 4 0.2141 0.7859 0.0000 1 ]
ALEX_PBE
agm005752603
HfNiAu4
data_[Hf2Ni2Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.0500] _cell_length_b [8.7201] _cell_length_c [5.0139] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1528] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfNiAu4] _chemical_formula_sum '[Hf2 Ni2 Au8]' _cell_volume [205.9172] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.5000 1 Au Au2 4 0.0000 0.1672 0.5000 1 Au Au3 4 0.0000 0.3349 0.0000 1 ]
ALEX_PBE
agm004922590
Ac2YCrO6
data_[Ac4Y2Cr2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1354] _cell_length_b [5.8555] _cell_length_c [5.9339] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2YCrO6] _chemical_formula_sum '[Ac4 Y2 Cr2 O12]' _cell_volume [289.9842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2469 0.5000 0.7322 1 Y Y1 2 0.0000 0.5000 0.0000 1 Cr Cr2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0551 0.2412 0.3193 1 O O4 4 0.2367 0.0000 0.8317 1 ]
ALEX_PBE
agm005990338
Y(Th2Sc)2
data_[Y2Th8Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [9.2438] _cell_length_b [9.2438] _cell_length_c [5.2505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Y(Th2Sc)2] _chemical_formula_sum '[Y2 Th8 Sc4]' _cell_volume [448.6452] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.5000 1 Th Th1 8 0.1151 0.3613 0.0000 1 Sc Sc2 4 0.1939 0.8061 0.0000 1 ]
ALEX_PBE
agm001641863
Na2SrAgH
data_[Na2Sr1Ag1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8070] _cell_length_b [4.8070] _cell_length_c [5.2142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2SrAgH] _chemical_formula_sum '[Na2 Sr1 Ag1 H1]' _cell_volume [120.4872] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Sr Sr1 1 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002162672
Mn(TlTe2)2
data_[Mn2Tl4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.1199] _cell_length_b [7.1199] _cell_length_c [9.9803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Mn(TlTe2)2] _chemical_formula_sum '[Mn2 Tl4 Te8]' _cell_volume [505.9249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 Te Te2 8 0.2451 0.2451 0.5748 1 ]
ALEX_PBE
agm004615053
Sr3Pm(NdTe3)2
data_[Sr6Pm2Nd4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.2026] _cell_length_b [4.5567] _cell_length_c [9.2855] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3Pm(NdTe3)2] _chemical_formula_sum '[Sr6 Pm2 Nd4 Te12]' _cell_volume [825.7316] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1671 0.0000 0.8337 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Nd Nd3 4 0.1671 0.0000 0.3345 1 Te Te4 4 0.0019 0.0000 0.2431 1 Te Te5 4 0.1638 0.5000 0.0880 1 Te Te6 4 0.1684 0.5000 0.5789 1 ]
ALEX_PBE
agm004675657
Tb3GaB2Pt9
data_[Tb3Ga1B2Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7384] _cell_length_b [5.7384] _cell_length_c [9.2203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tb3GaB2Pt9] _chemical_formula_sum '[Tb3 Ga1 B2 Pt9]' _cell_volume [262.9443] _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 0.3333 0.6667 0.6058 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 B B3 2 0.3333 0.6667 0.1494 1 Pt Pt4 6 0.1650 0.3300 0.2885 1 Pt Pt5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004791383
Sc4ZnSnRu2
data_[Sc12Zn3Sn3Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6909] _cell_length_b [4.6909] _cell_length_c [23.1551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc4ZnSnRu2] _chemical_formula_sum '[Sc12 Zn3 Sn3 Ru6]' _cell_volume [441.2472] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.1290 1 Sc Sc1 6 0.0000 0.0000 0.3801 1 Zn Zn2 3 -0.0000 -0.0000 0.5000 1 Sn Sn3 3 0.0000 0.0000 0.0000 1 Ru Ru4 6 0.0000 0.0000 0.2503 1 ]
ALEX_PBE
agm005174216
Nd2DyHoTe5
data_[Nd2Dy1Ho1Te5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5236] _cell_length_b [5.5236] _cell_length_c [11.5595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2DyHoTe5] _chemical_formula_sum '[Nd2 Dy1 Ho1 Te5]' _cell_volume [352.6820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.5000 0.5000 0.3371 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 Ho Ho2 1 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.0000 0.2457 1 Te Te4 2 0.0000 0.5000 0.5000 1 Te Te5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005955543
K8Cd2O
data_[K16Cd4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8558] _cell_length_b [10.7641] _cell_length_c [7.3553] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K8Cd2O] _chemical_formula_sum '[K16 Cd4 O2]' _cell_volume [1099.0013] _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 8 0.1145 0.1751 0.2364 1 K K1 4 0.0926 0.5000 0.7970 1 K K2 4 0.1143 0.0000 0.7997 1 Cd Cd3 4 0.1788 0.5000 0.3729 1 O O4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004514563
Mg2ZnSi3Pt4
data_[Mg2Zn1Si3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9064] _cell_length_b [3.9064] _cell_length_c [10.9847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Mg2ZnSi3Pt4] _chemical_formula_sum '[Mg2 Zn1 Si3 Pt4]' _cell_volume [167.6216] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.7687 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.3639 1 Si Si3 1 0.5000 0.5000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.1522 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005794436
Ce2AlTl
data_[Ce4Al2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4451] _cell_length_b [9.2756] _cell_length_c [3.4264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce2AlTl] _chemical_formula_sum '[Ce4 Al2 Tl2]' _cell_volume [204.8374] _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 0.2500 0.2500 0.0000 1 Al Al1 2 0.0000 0.5000 0.5000 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005618383
Sn3(PbO4)2
data_[Sn6Pb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P6_3mc] _cell_length_a [6.4131] _cell_length_b [6.4131] _cell_length_c [12.7590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Sn3(PbO4)2] _chemical_formula_sum '[Sn6 Pb4 O16]' _cell_volume [454.4466] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 6 0.1658 0.3317 0.2454 1 Pb Pb1 2 0.3333 0.6667 0.5653 1 Pb Pb2 2 0.3333 0.6667 0.9196 1 O O3 6 0.0264 0.5132 0.3327 1 O O4 6 0.1572 0.3145 0.6611 1 O O5 2 0.0000 0.0000 0.3305 1 O O6 2 0.3333 0.6667 0.1604 1 ]
ALEX_PBE
agm005423386
Au2Cl
data_[Au8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.0675] _cell_length_b [3.8896] _cell_length_c [4.4242] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9746] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Au2Cl] _chemical_formula_sum '[Au8 Cl4]' _cell_volume [287.3123] _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 [ Au Au0 4 0.0584 0.5000 0.2642 1 Au Au1 4 0.0669 0.0000 0.8053 1 Cl Cl2 4 0.1733 0.5000 0.7026 1 ]
ALEX_PBE
agm003868180
CuTcIr2
data_[Cu1Tc1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7405] _cell_length_b [3.7817] _cell_length_c [5.3849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CuTcIr2] _chemical_formula_sum '[Cu1 Tc1 Ir2]' _cell_volume [55.8064] _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 [ Tc Tc0 1 0.5000 0.5000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.2523 1 ]
ALEX_PBE
agm005910322
Pm(PdPb)2
data_[Pm2Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8262] _cell_length_b [4.9883] _cell_length_c [10.1650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1275] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pm(PdPb)2] _chemical_formula_sum '[Pm2 Pd4 Pb4]' _cell_volume [244.7177] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.2566 0.2500 0.3208 1 Pd Pd1 2 0.2371 0.7500 0.5092 1 Pd Pd2 2 0.2515 0.7500 0.1677 1 Pb Pb3 2 0.2484 0.2500 0.9881 1 Pb Pb4 2 0.2518 0.2500 0.6623 1 ]
ALEX_PBE
agm004644575
Rb3Tm(PuTe3)2
data_[Rb6Tm2Pu4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9091] _cell_length_b [13.6958] _cell_length_c [8.9224] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2214] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Tm(PuTe3)2] _chemical_formula_sum '[Rb6 Tm2 Pu4 Te12]' _cell_volume [923.1589] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1679 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Tm Tm2 2 0.0000 0.0000 0.0000 1 Pu Pu3 4 0.0000 0.3334 0.0000 1 Te Te4 8 0.2299 0.1637 0.1986 1 Te Te5 4 0.2389 0.5000 0.1988 1 ]
ALEX_PBE
agm005463783
Fe5Tc
data_[Fe10Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.5705] _cell_length_b [11.0754] _cell_length_c [3.5607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Fe5Tc] _chemical_formula_sum '[Fe10 Tc2]' _cell_volume [140.8067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.1666 0.0000 1 Fe Fe1 4 0.0000 0.3337 0.5000 1 Fe Fe2 2 0.0000 0.0000 0.5000 1 Tc Tc3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003471927
MgIn2Hg5
data_[Mg4In8Hg20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3126] _cell_length_b [14.1312] _cell_length_c [11.9087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgIn2Hg5] _chemical_formula_sum '[Mg4 In8 Hg20]' _cell_volume [894.0244] _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 0.2072 0.2500 1 In In1 8 0.0000 0.3896 0.6216 1 Hg Hg2 8 0.0000 0.1625 0.0106 1 Hg Hg3 8 0.0000 0.4003 0.1266 1 Hg Hg4 4 0.0000 0.1831 0.7500 1 ]
QE_TB
JQE-515882
P2I
data_[P2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.3575] _cell_length_b [4.3575] _cell_length_c [5.2918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [P2I] _chemical_formula_sum '[P2 I1]' _cell_volume [87.0157] _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 [ P P0 2 0.3333 0.6667 0.0000 1 I I1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002801845
BeCd2Co
data_[Be4Cd8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.8786] _cell_length_b [3.8786] _cell_length_c [18.3400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BeCd2Co] _chemical_formula_sum '[Be4 Cd8 Co4]' _cell_volume [275.8982] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Cd Cd1 8 0.2485 0.2500 0.6250 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004623628
Pr6Os2Br3O
data_[Pr12Os4Br6O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0100] _cell_length_b [12.1297] _cell_length_c [8.1659] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6455] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Os2Br3O] _chemical_formula_sum '[Pr12 Os4 Br6 O2]' _cell_volume [665.2429] _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 8 0.2238 0.1601 0.1907 1 Pr Pr1 4 0.2450 0.5000 0.1909 1 Os Os2 4 0.0000 0.3337 0.0000 1 Br Br3 4 0.0000 0.1699 0.5000 1 Br Br4 2 0.0000 0.5000 0.5000 1 O O5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001000285
NpCdGe
data_[Np4Cd4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8063] _cell_length_b [5.8617] _cell_length_c [7.6600] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0188] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NpCdGe] _chemical_formula_sum '[Np4 Cd4 Ge4]' _cell_volume [260.5433] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.2209 0.0000 1 Cd Cd1 4 0.2348 0.5000 0.6475 1 Ge Ge2 4 0.2483 0.0000 0.7131 1 ]
OQMD
1548779
Rb2PdPbBr6
data_[Rb8Pd4Pb4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.1516] _cell_length_b [11.1516] _cell_length_c [11.1516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2PdPbBr6] _chemical_formula_sum '[Rb8 Pd4 Pb4 Br24]' _cell_volume [1386.7745] _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 Pd Pd1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2626 1 ]
ALEX_PBE
agm004485190
Rb2BaSbF6
data_[Rb4Ba2Sb2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.7106] _cell_length_b [6.7106] _cell_length_c [11.5456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2BaSbF6] _chemical_formula_sum '[Rb4 Ba2 Sb2 F12]' _cell_volume [519.9192] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 F F3 8 0.2308 0.2308 0.5000 1 F F4 4 0.0000 0.0000 0.2196 1 ]
ALEX_SCAN
agm002716623
PtS2O
data_[Pt4S8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8157] _cell_length_b [5.8157] _cell_length_c [5.8157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PtS2O] _chemical_formula_sum '[Pt4 S8 O4]' _cell_volume [196.7001] _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 [ Pt Pt0 4 0.0000 0.0000 0.5000 1 S S1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005790327
ZrMn3Nb2
data_[Zr1Mn3Nb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1034] _cell_length_b [3.1034] _cell_length_c [9.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrMn3Nb2] _chemical_formula_sum '[Zr1 Mn3 Nb2]' _cell_volume [90.1593] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Mn Mn1 2 0.0000 0.0000 0.3207 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 Nb Nb3 2 0.5000 0.5000 0.1644 1 ]
OQMD
806415
TaZnCdFe
data_[Ta4Zn4Cd4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3266] _cell_length_b [6.3266] _cell_length_c [6.3266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaZnCdFe] _chemical_formula_sum '[Ta4 Zn4 Cd4 Fe4]' _cell_volume [253.2224] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Fe Fe3 4 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-830481
BiW2
data_[Bi1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1334] _cell_length_b [4.2206] _cell_length_c [4.6213] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BiW2] _chemical_formula_sum '[Bi1 W2]' _cell_volume [80.6207] _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 [ Bi Bi0 1 0.0000 0.0000 0.4000 1 W W1 2 0.0000 0.2000 0.0000 1 ]
ALEX_PBE
agm002634383
RbAlI2
data_[Rb4Al4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5340] _cell_length_b [8.5340] _cell_length_c [8.5340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbAlI2] _chemical_formula_sum '[Rb4 Al4 I8]' _cell_volume [621.5220] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001328264
DyZrScCd
data_[Dy4Zr4Sc4Cd4] 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 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3310] _cell_length_b [7.3310] _cell_length_c [7.3310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyZrScCd] _chemical_formula_sum '[Dy4 Zr4 Sc4 Cd4]' _cell_volume [393.9945] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Cd Cd3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003780890
Ni3Pb
data_[Ni3Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2120] _cell_length_b [3.2120] _cell_length_c [5.5784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ni3Pb] _chemical_formula_sum '[Ni3 Pb1]' _cell_volume [57.5535] _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 [ Ni Ni0 2 0.5000 0.5000 0.2875 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 ]
OQMD
549349
PmGd2Co
data_[Pm4Gd8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Gd 1.2000 1.8000 1.0750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2282] _cell_length_b [7.2282] _cell_length_c [7.2282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmGd2Co] _chemical_formula_sum '[Pm4 Gd8 Co4]' _cell_volume [377.6471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Gd Gd1 8 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004301994
ZnIr2Ru
data_[Zn1Ir2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7540] _cell_length_b [3.7963] _cell_length_c [5.4542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZnIr2Ru] _chemical_formula_sum '[Zn1 Ir2 Ru1]' _cell_volume [57.0246] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.7528 1 Ru Ru1 1 0.0000 0.0000 0.4939 1 Ir Ir2 1 0.0000 0.0000 0.9932 1 Ir Ir3 1 0.5000 0.5000 0.2600 1 ]
ALEX_PBE
agm005909820
LiPr4Ho
data_[Li1Pr4Ho1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6927] _cell_length_b [3.6927] _cell_length_c [14.4735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiPr4Ho] _chemical_formula_sum '[Li1 Pr4 Ho1]' _cell_volume [197.3613] _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 0.5000 0.5000 0.5000 1 Pr Pr1 2 0.0000 0.0000 0.3518 1 Pr Pr2 2 0.5000 0.5000 0.1737 1 Ho Ho3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001818527
Zn3H12Ru5
data_[Zn24H96Ru40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [10.7731] _cell_length_b [10.7731] _cell_length_c [10.7731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Zn3H12Ru5] _chemical_formula_sum '[Zn24 H96 Ru40]' _cell_volume [1250.3299] _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 [ Zn Zn0 24 0.0000 0.2500 0.1250 1 H H1 96 0.0290 0.0714 0.6446 1 Ru Ru2 24 0.0000 0.2500 0.3750 1 Ru Ru3 16 0.0000 0.0000 0.0000 1 ]