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ALEX_PBE
agm001016185
HfThRu
data_[Hf12Th12Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [7.9358] _cell_length_b [13.7028] _cell_length_c [7.4629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [HfThRu] _chemical_formula_sum '[Hf12 Th12 Ru12]' _cell_volume [811.5289] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.0273 0.1227 0.6390 1 Hf Hf1 4 0.0000 0.0000 0.9818 1 Th Th2 4 0.2500 0.2030 0.9783 1 Th Th3 4 0.2500 0.5134 0.8296 1 Th Th4 4 0.2500 0.7150 0.4743 1 Ru Ru5 8 0.0098 0.1600 0.2703 1 Ru Ru6 4 0.2500 0.5252 0.2294 1 ]
ALEX_SCAN
agm003202794
ReIr2
data_[Re4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.9676] _cell_length_b [2.7318] _cell_length_c [6.4439] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0980] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ReIr2] _chemical_formula_sum '[Re4 Ir8]' _cell_volume [170.1778] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0544 0.0000 0.6118 1 Re Re1 2 0.2235 0.5000 0.9452 1 Ir Ir2 2 0.0037 0.0000 0.9977 1 Ir Ir3 2 0.1651 0.5000 0.3362 1 Ir Ir4 2 0.3311 0.0000 0.6675 1 Ir Ir5 2 0.3888 0.0000 0.2750 1 ]
ALEX_PBE
agm003599599
LaSmZr
data_[La2Sm2Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5196] _cell_length_b [5.5196] _cell_length_c [6.7926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaSmZr] _chemical_formula_sum '[La2 Sm2 Zr2]' _cell_volume [179.2165] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.5000 1 Sm Sm1 2 0.0000 0.0000 0.2323 1 Zr Zr2 2 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm005465254
Y5Zr
data_[Y20Zr4] 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 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.1446] _cell_length_b [9.1446] _cell_length_c [9.1446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y5Zr] _chemical_formula_sum '[Y20 Zr4]' _cell_volume [764.7079] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 16 0.1253 0.1253 0.3747 1 Y Y1 4 0.2500 0.2500 0.7500 1 Zr Zr2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002622682
BiPtW3
data_[Bi1Pt1W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8606] _cell_length_b [4.8606] _cell_length_c [4.8606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BiPtW3] _chemical_formula_sum '[Bi1 Pt1 W3]' _cell_volume [114.8315] _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 0.5000 0.5000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 W W2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005087937
NaMgHgF6
data_[Na2Mg2Hg2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [5.0236] _cell_length_b [5.0236] _cell_length_c [10.1469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [NaMgHgF6] _chemical_formula_sum '[Na2 Mg2 Hg2 F12]' _cell_volume [256.0707] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5003 1 Mg Mg1 2 0.0000 0.0000 0.1672 1 Hg Hg2 2 0.0000 0.0000 0.8323 1 F F3 4 0.1818 0.1818 0.0130 1 F F4 4 0.1861 0.1861 0.3168 1 F F5 4 0.2130 0.2130 0.6703 1 ]
ALEX_PBE
agm004845804
PrSm(ThP2)2
data_[Pr1Sm1Th2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1758] _cell_length_b [4.1551] _cell_length_c [7.1955] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5966] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrSm(ThP2)2] _chemical_formula_sum '[Pr1 Sm1 Th2 P4]' _cell_volume [202.1138] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.5000 1 Sm Sm1 1 0.5000 0.0000 0.0000 1 Th Th2 1 0.0000 0.0000 0.5000 1 Th Th3 1 0.0000 0.5000 0.0000 1 P P4 2 0.2452 0.0000 0.2461 1 P P5 2 0.2472 0.5000 0.7515 1 ]
MP
mp-5080
Ba5Mg18Si13
data_[Ba5Mg18Si13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [14.5598] _cell_length_b [14.5598] _cell_length_c [4.5030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ba5Mg18Si13] _chemical_formula_sum '[Ba5 Mg18 Si13]' _cell_volume [826.6940] _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 3 0.0000 0.8199 0.5000 1 Ba Ba1 2 0.3333 0.6667 0.0000 1 Mg Mg2 6 0.1219 0.6389 0.5000 1 Mg Mg3 6 0.1773 0.3727 0.0000 1 Mg Mg4 3 0.0000 0.2776 0.5000 1 Mg Mg5 3 0.0000 0.4419 0.0000 1 Si Si6 6 0.1664 0.4751 0.5000 1 Si Si7 3 0.0000 0.1660 0.0000 1 Si Si8 3 0.0000 0.6295 0.0000 1 Si Si9 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003688305
Be(V2Si)6
data_[Be3V36Si18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.8354] _cell_length_b [8.8354] _cell_length_c [10.8531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Be(V2Si)6] _chemical_formula_sum '[Be3 V36 Si18]' _cell_volume [733.7346] _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 [ Be Be0 3 0.0000 0.0000 0.0000 1 V V1 18 0.0537 0.8658 0.8090 1 V V2 18 0.0662 0.2256 0.4160 1 Si Si3 18 0.0323 0.5901 0.7092 1 ]
ALEX_PBE
agm005481108
InAs2
data_[In2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4822] _cell_length_b [3.4822] _cell_length_c [11.6059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [InAs2] _chemical_formula_sum '[In2 As4]' _cell_volume [140.7306] _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 [ In In0 2 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.2029 1 ]
ALEX_PBE
agm005519083
Si5Os3
data_[Si20Os12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4cm] _cell_length_a [8.6607] _cell_length_b [8.6607] _cell_length_c [6.1857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [108] _chemical_formula_structural [Si5Os3] _chemical_formula_sum '[Si20 Os12]' _cell_volume [463.9733] _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 [ Si Si0 16 0.0748 0.2178 0.9418 1 Si Si1 4 0.0000 0.5000 0.3390 1 Os Os2 8 0.1614 0.3386 0.5920 1 Os Os3 4 0.0000 0.0000 0.2009 1 ]
ALEX_PBE
agm001374502
HoScHgAu
data_[Ho4Sc4Hg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1196] _cell_length_b [7.1196] _cell_length_c [7.1196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoScHgAu] _chemical_formula_sum '[Ho4 Sc4 Hg4 Au4]' _cell_volume [360.8849] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005141723
Pr2Zn2SbPd5
data_[Pr4Zn4Sb2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8980] _cell_length_b [9.8980] _cell_length_c [3.9294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pr2Zn2SbPd5] _chemical_formula_sum '[Pr4 Zn4 Sb2 Pd10]' _cell_volume [384.9648] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1816 0.3184 0.0000 1 Zn Zn1 4 0.1141 0.6141 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.0654 0.7871 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001938877
Ca2EuCd
data_[Ca6Eu3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Eu 1.2000 1.8500 1.1985 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7886] _cell_length_b [3.7886] _cell_length_c [38.6550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2EuCd] _chemical_formula_sum '[Ca6 Eu3 Cd3]' _cell_volume [480.5057] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.0838 1 Eu Eu1 3 -0.0000 -0.0000 0.5000 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005712880
Pa2TlI6
data_[Pa2Tl1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.3522] _cell_length_b [7.3522] _cell_length_c [8.9581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Pa2TlI6] _chemical_formula_sum '[Pa2 Tl1 I6]' _cell_volume [419.3500] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.3333 0.6667 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.3361 0.7192 1 ]
ALEX_PBE
agm006042667
Hf4Zr3Sc
data_[Hf4Zr3Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1308] _cell_length_b [4.9158] _cell_length_c [11.7862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Hf4Zr3Sc] _chemical_formula_sum '[Hf4 Zr3 Sc1]' _cell_volume [181.3973] _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 0.6842 1 Hf Hf1 1 0.0000 0.5000 0.3191 1 Hf Hf2 1 0.5000 0.0000 0.1820 1 Hf Hf3 1 0.5000 0.5000 0.8177 1 Zr Zr4 1 0.0000 0.0000 0.9350 1 Zr Zr5 1 0.5000 0.0000 0.4345 1 Zr Zr6 1 0.5000 0.5000 0.5652 1 Sc Sc7 1 0.0000 0.5000 0.0623 1 ]
ALEX_PBE
agm002292247
PrCoN2
data_[Pr1Co1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4828] _cell_length_b [3.4828] _cell_length_c [5.3298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [PrCoN2] _chemical_formula_sum '[Pr1 Co1 N2]' _cell_volume [55.9868] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.6667 0.3333 0.2015 1 Co Co1 1 0.3333 0.6667 0.6419 1 N N2 1 0.0000 0.0000 0.5343 1 N N3 1 0.3333 0.6667 0.9697 1 ]
ALEX_PBE
agm004108371
LaMn2Cr
data_[La2Mn4Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1869] _cell_length_b [4.9834] _cell_length_c [9.5575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaMn2Cr] _chemical_formula_sum '[La2 Mn4 Cr2]' _cell_volume [151.7905] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.2126 1 Cr Cr2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001274129
CeUOs
data_[Ce1U1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 U 1.3800 1.7500 0.9913 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.8382] _cell_length_b [4.8382] _cell_length_c [2.8070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CeUOs] _chemical_formula_sum '[Ce1 U1 Os1]' _cell_volume [56.9031] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.3333 0.6667 0.4618 1 U U1 1 0.6667 0.3333 0.4489 1 Os Os2 1 0.0000 0.0000 0.0894 1 ]
ALEX_SCAN
agm003171282
Zn2NiAu
data_[Zn2Ni1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8161] _cell_length_b [3.2734] _cell_length_c [5.8234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Zn2NiAu] _chemical_formula_sum '[Zn2 Ni1 Au1]' _cell_volume [53.6815] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.5000 0.0000 0.2802 1 Ni Ni1 1 0.0000 0.5000 0.5000 1 Au Au2 1 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002648613
AgPbBr2
data_[Ag4Pb4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3475] _cell_length_b [7.3475] _cell_length_c [7.3475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgPbBr2] _chemical_formula_sum '[Ag4 Pb4 Br8]' _cell_volume [396.6572] _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 [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 Br Br2 8 0.2500 0.2500 0.2500 1 ]
MP
mp-1218258
SrLa3CoNiO8
data_[Sr2La6Co2Ni2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.4640] _cell_length_b [5.5124] _cell_length_c [12.7062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SrLa3CoNiO8] _chemical_formula_sum '[Sr2 La6 Co2 Ni2 O16]' _cell_volume [382.7051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.5000 0.0000 0.8582 1 La La1 2 0.0000 0.0000 0.3622 1 La La2 2 0.0000 0.0000 0.6414 1 La La3 2 0.5000 0.0000 0.1377 1 Co Co4 2 0.0000 0.0000 0.9967 1 Ni Ni5 2 0.5000 0.0000 0.4982 1 O O6 8 0.2397 0.2494 0.5030 1 O O7 2 0.0000 0.0000 0.1786 1 O O8 2 0.0000 0.0000 0.8260 1 O O9 2 0.5000 0.0000 0.3210 1 O O10 2 0.5000 0.0000 0.6682 1 ]
ALEX_PBE
agm001933932
Tb2RuSe
data_[Tb6Ru3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9335] _cell_length_b [3.9335] _cell_length_c [21.5886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2RuSe] _chemical_formula_sum '[Tb6 Ru3 Se3]' _cell_volume [289.2703] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.2561 1 Ru Ru1 3 0.0000 0.0000 0.0000 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001102367
Ho3BeN
data_[Ho3Be1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7043] _cell_length_b [4.7043] _cell_length_c [4.7043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ho3BeN] _chemical_formula_sum '[Ho3 Be1 N1]' _cell_volume [104.1069] _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 [ Ho Ho0 3 0.0000 0.0000 0.5000 1 Be Be1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-446643
GaFe
data_[Ga2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [2.8297] _cell_length_b [2.8297] _cell_length_c [5.1715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [GaFe] _chemical_formula_sum '[Ga2 Fe2]' _cell_volume [41.4093] _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 [ Ga Ga0 2 0.0000 0.5000 0.6523 1 Fe Fe1 2 0.0000 0.5000 0.1317 1 ]
ALEX_PBE
agm003915779
ZnPb2Cl
data_[Zn4Pb8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4819] _cell_length_b [7.4819] _cell_length_c [7.4819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnPb2Cl] _chemical_formula_sum '[Zn4 Pb8 Cl4]' _cell_volume [418.8257] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.7500 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 Cl Cl3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001578151
Ba2HfNbAu
data_[Ba2Hf1Nb1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2585] _cell_length_b [6.2585] _cell_length_c [5.2007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2HfNbAu] _chemical_formula_sum '[Ba2 Hf1 Nb1 Au1]' _cell_volume [203.7077] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Nb Nb2 1 0.5000 0.5000 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005025994
RbNpNiS3
data_[Rb2Np2Ni2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.0392] _cell_length_b [3.9239] _cell_length_c [9.2610] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7651] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbNpNiS3] _chemical_formula_sum '[Rb2 Np2 Ni2 S6]' _cell_volume [307.1421] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2942 0.2500 0.2547 1 Np Np1 2 0.1802 0.7500 0.6616 1 Ni Ni2 2 0.4190 0.2500 0.9093 1 S S3 2 0.0324 0.7500 0.3473 1 S S4 2 0.3159 0.7500 0.9624 1 S S5 2 0.3728 0.2500 0.6488 1 ]
ALEX_PBE
agm002659296
LaGeCl2
data_[La4Ge4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2870] _cell_length_b [7.2870] _cell_length_c [7.2870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaGeCl2] _chemical_formula_sum '[La4 Ge4 Cl8]' _cell_volume [386.9459] _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 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005943954
AcSi3Pt5
data_[Ac4Si12Pt20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9859] _cell_length_b [12.5969] _cell_length_c [12.8725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AcSi3Pt5] _chemical_formula_sum '[Ac4 Si12 Pt20]' _cell_volume [646.3323] _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 [ Ac Ac0 4 0.0000 0.3414 0.2500 1 Si Si1 8 0.0000 0.1147 0.5354 1 Si Si2 4 0.0000 0.3856 0.7500 1 Pt Pt3 8 0.0000 0.0477 0.1456 1 Pt Pt4 8 0.0000 0.2918 0.5805 1 Pt Pt5 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004103813
LaCo2Cl
data_[La2Co4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4893] _cell_length_b [4.1888] _cell_length_c [10.8207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaCo2Cl] _chemical_formula_sum '[La2 Co4 Cl2]' _cell_volume [158.1538] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 Co Co1 4 0.0000 0.0000 0.2476 1 Cl Cl2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004835415
K2PrHoTe4
data_[K2Pr1Ho1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9116] _cell_length_b [4.5652] _cell_length_c [8.6634] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6906] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2PrHoTe4] _chemical_formula_sum '[K2 Pr1 Ho1 Te4]' _cell_volume [298.1063] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.5000 1 K K1 1 0.5000 0.0000 0.5000 1 Pr Pr2 1 0.5000 0.5000 0.0000 1 Ho Ho3 1 0.0000 0.0000 0.0000 1 Te Te4 2 0.2274 0.5000 0.2093 1 Te Te5 2 0.2529 0.0000 0.7860 1 ]
ALEX_PBE
agm002976360
Fe2MoPd2
data_[Fe4Mo2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1445] _cell_length_b [6.1445] _cell_length_c [3.7950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Fe2MoPd2] _chemical_formula_sum '[Fe4 Mo2 Pd4]' _cell_volume [143.2771] _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 0.1308 0.3692 0.0000 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1671 0.6671 0.5000 1 ]
ALEX_PBE
agm005988714
Ac3ScAg4
data_[Ac3Sc1Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8154] _cell_length_b [3.8154] _cell_length_c [15.4821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac3ScAg4] _chemical_formula_sum '[Ac3 Sc1 Ag4]' _cell_volume [225.3714] _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 [ Ac Ac0 2 0.0000 0.0000 0.2347 1 Ac Ac1 1 0.0000 0.0000 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Ag Ag3 2 0.5000 0.5000 0.0948 1 Ag Ag4 2 0.5000 0.5000 0.3674 1 ]
ALEX_PBE
agm001632915
BaHg2RhAu
data_[Ba1Hg2Rh1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2240] _cell_length_b [5.2240] _cell_length_c [5.3227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaHg2RhAu] _chemical_formula_sum '[Ba1 Hg2 Rh1 Au1]' _cell_volume [145.2573] _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 Hg Hg1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002632027
Al2GaBr
data_[Al8Ga4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7940] _cell_length_b [6.7940] _cell_length_c [6.7940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Al2GaBr] _chemical_formula_sum '[Al8 Ga4 Br4]' _cell_volume [313.5954] _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 [ Al Al0 8 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002479712
RbGa3Pd
data_[Rb1Ga3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0323] _cell_length_b [5.0323] _cell_length_c [5.0323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbGa3Pd] _chemical_formula_sum '[Rb1 Ga3 Pd1]' _cell_volume [127.4369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Ga Ga1 3 0.0000 0.5000 0.5000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1111052
CuHgAu2
data_[Cu4Hg4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5586] _cell_length_b [6.5586] _cell_length_c [6.5586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CuHgAu2] _chemical_formula_sum '[Cu4 Hg4 Au8]' _cell_volume [282.1220] _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 [ Cu Cu0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.2500 0.2500 0.7500 1 Au Au2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002807169
Co2RhC
data_[Co8Rh4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1863] _cell_length_b [6.1863] _cell_length_c [4.4944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Co2RhC] _chemical_formula_sum '[Co8 Rh4 C4]' _cell_volume [171.9988] _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 8 0.1513 0.2500 0.6250 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005874973
Tb(Tm2Th)2
data_[Tb1Tm4Th2] 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 [P-1] _cell_length_a [3.4433] _cell_length_b [8.4979] _cell_length_c [8.5889] _cell_angle_alpha [62.3660] _cell_angle_beta [89.3459] _cell_angle_gamma [82.6009] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tb(Tm2Th)2] _chemical_formula_sum '[Tb1 Tm4 Th2]' _cell_volume [220.4598] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.0359 0.4495 0.7158 1 Tm Tm2 2 0.3793 0.8479 0.4201 1 Th Th3 2 0.4140 0.7190 0.8672 1 ]
ALEX_PBE
agm006095218
Sm6US12
data_[Sm18U3S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.1068] _cell_length_b [12.1068] _cell_length_c [11.5417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sm6US12] _chemical_formula_sum '[Sm18 U3 S36]' _cell_volume [1465.0568] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 18 0.0451 0.7779 0.6339 1 U U1 3 0.0000 0.0000 0.0000 1 S S2 18 0.0317 0.8129 0.3954 1 S S3 18 0.0509 0.8527 0.8808 1 ]
ALEX_PBE
agm005908101
Mg(Sc4Tc)2
data_[Mg2Sc16Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.0262] _cell_length_b [14.6587] _cell_length_c [6.4817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Mg(Sc4Tc)2] _chemical_formula_sum '[Mg2 Sc16 Tc4]' _cell_volume [477.5616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.8294 1 Sc Sc1 4 0.0000 0.1703 0.0487 1 Sc Sc2 4 0.0000 0.2066 0.5185 1 Sc Sc3 4 0.0000 0.3866 0.1850 1 Sc Sc4 2 0.0000 0.0000 0.3912 1 Sc Sc5 2 0.0000 0.5000 0.6336 1 Tc Tc6 4 0.0000 0.3333 0.8159 1 ]
ALEX_PBE
agm003744598
LiLa4Cd
data_[Li2La8Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.9634] _cell_length_b [9.2436] _cell_length_c [5.5154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiLa4Cd] _chemical_formula_sum '[Li2 La8 Cd2]' _cell_volume [456.9803] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.1613 0.5000 1 La La2 4 0.1706 0.5000 0.0000 1 Cd Cd3 2 0.0000 0.5000 0.5000 1 ]
JARVIS-DFT
JVASP-66255
BaNaTe
data_[Ba4Na4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0146] _cell_length_b [8.0146] _cell_length_c [8.0146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaNaTe] _chemical_formula_sum '[Ba4 Na4 Te4]' _cell_volume [514.8068] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.2500 1 Na Na1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004859646
La4BiPb2Se
data_[La4Bi1Pb2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.9129] _cell_length_b [4.5032] _cell_length_c [8.1875] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4069] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La4BiPb2Se] _chemical_formula_sum '[La4 Bi1 Pb2 Se1]' _cell_volume [276.8180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.2385 0.5000 0.2385 1 La La1 2 0.2452 0.0000 0.7557 1 Bi Bi2 1 0.5000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.5000 0.5000 1 Pb Pb4 1 0.5000 0.0000 0.5000 1 Se Se5 1 0.0000 0.0000 0.0000 1 ]
OQMD
1270526
PdPbSO
data_[Pd4Pb4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.3905] _cell_length_b [13.9468] _cell_length_c [6.5742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PdPbSO] _chemical_formula_sum '[Pd4 Pb4 S4 O4]' _cell_volume [310.8674] _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 [ Pd Pd0 4 0.0000 0.1749 0.5043 1 Pb Pb1 4 0.0000 0.4189 0.6706 1 S S2 4 0.0000 0.2224 0.8958 1 O O3 4 0.0000 0.4249 0.0366 1 ]
OQMD
907322
ErLuAl
data_[Er4Lu4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0876] _cell_length_b [7.0876] _cell_length_c [7.0876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErLuAl] _chemical_formula_sum '[Er4 Lu4 Al4]' _cell_volume [356.0373] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003395534
Y2SnGe2
data_[Y4Sn2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9578] _cell_length_b [14.8641] _cell_length_c [4.0783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y2SnGe2] _chemical_formula_sum '[Y4 Sn2 Ge4]' _cell_volume [239.9268] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.3655 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.1934 0.0000 1 ]
ALEX_PBE
agm005118618
PuZnIn2
data_[Pu4Zn4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2252] _cell_length_b [7.2252] _cell_length_c [7.2252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuZnIn2] _chemical_formula_sum '[Pu4 Zn4 In8]' _cell_volume [377.1790] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.0000 0.0000 1 In In3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005667853
Tb5(Dy6Th)2
data_[Tb5Dy12Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0771] _cell_length_b [9.6160] _cell_length_c [11.2948] _cell_angle_alpha [69.8987] _cell_angle_beta [82.1521] _cell_angle_gamma [88.8581] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Tb5(Dy6Th)2] _chemical_formula_sum '[Tb5 Dy12 Th2]' _cell_volume [613.7709] _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 0.1069 0.4563 0.8425 1 Tb Tb1 2 0.4946 0.0508 0.3314 1 Tb Tb2 1 0.0000 0.5000 0.5000 1 Dy Dy3 2 0.0370 0.1876 0.1546 1 Dy Dy4 2 0.0796 0.8115 0.5444 1 Dy Dy5 2 0.1756 0.8208 0.2243 1 Dy Dy6 2 0.3790 0.4104 0.2856 1 Dy Dy7 2 0.4214 0.3159 0.6021 1 Dy Dy8 2 0.4294 0.6876 0.9846 1 Th Th9 2 0.2763 0.0659 0.9198 1 ]
ALEX_PBE
agm004689989
Na3CeDy3Se8
data_[Na9Ce3Dy9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3087] _cell_length_b [8.3087] _cell_length_c [21.0490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3CeDy3Se8] _chemical_formula_sum '[Na9 Ce3 Dy9 Se24]' _cell_volume [1258.4277] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Ce Ce1 3 -0.0000 -0.0000 0.0000 1 Dy Dy2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0002 0.5001 0.2581 1 Se Se4 6 0.0000 0.0000 0.2568 1 ]
ALEX_PBE
agm005037929
AcPuPaN3
data_[Ac2Pu2Pa2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.4235] _cell_length_b [3.6804] _cell_length_c [8.9989] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0996] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcPuPaN3] _chemical_formula_sum '[Ac2 Pu2 Pa2 N6]' _cell_volume [241.2641] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.3356 0.2500 0.8467 1 Pu Pu1 2 0.4543 0.2500 0.4194 1 Pa Pa2 2 0.1548 0.7500 0.1453 1 N N3 2 0.0618 0.7500 0.8901 1 N N4 2 0.2744 0.7500 0.3879 1 N N5 2 0.3748 0.2500 0.1562 1 ]
ALEX_PBE
agm004221438
Li2YAs
data_[Li4Y2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8323] _cell_length_b [4.0356] _cell_length_c [3.9783] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8769] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2YAs] _chemical_formula_sum '[Li4 Y2 As2]' _cell_volume [202.9695] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1970 0.5000 0.7070 1 Y Y1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005604131
Li2Er3Cd7
data_[Li2Er3Cd7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.0118] _cell_length_b [5.0956] _cell_length_c [11.3373] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3266] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Li2Er3Cd7] _chemical_formula_sum '[Li2 Er3 Cd7]' _cell_volume [287.1708] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0982 0.5000 0.7947 1 Er Er1 2 0.4358 0.0000 0.1699 1 Er Er2 1 0.0000 0.5000 0.5000 1 Cd Cd3 2 0.0272 0.0000 0.6630 1 Cd Cd4 2 0.2628 0.5000 0.0421 1 Cd Cd5 2 0.4486 0.5000 0.3312 1 Cd Cd6 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004521313
Ca2Ga3SiAu4
data_[Ca2Ga3Si1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3957] _cell_length_b [4.3957] _cell_length_c [10.6787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ca2Ga3SiAu4] _chemical_formula_sum '[Ca2 Ga3 Si1 Au4]' _cell_volume [206.3344] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2474 1 Ga Ga1 2 0.0000 0.5000 0.6332 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Si Si3 1 0.5000 0.5000 0.0000 1 Au Au4 2 0.0000 0.5000 0.8705 1 Au Au5 1 0.0000 0.0000 0.5000 1 Au Au6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005653134
NdSeCl
data_[Nd4Se4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0836] _cell_length_b [4.0836] _cell_length_c [22.0958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NdSeCl] _chemical_formula_sum '[Nd4 Se4 Cl4]' _cell_volume [368.4692] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3408 1 Se Se1 4 0.0000 0.0000 0.2012 1 Cl Cl2 4 0.0000 0.5000 0.5719 1 ]
OQMD
437779
Er2ThGa
data_[Er8Th4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5141] _cell_length_b [7.5141] _cell_length_c [7.5141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Er2ThGa] _chemical_formula_sum '[Er8 Th4 Ga4]' _cell_volume [424.2660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 ]
OQMD
311149
Ti3Au
data_[Ti12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4272] _cell_length_b [6.4272] _cell_length_c [6.4272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ti3Au] _chemical_formula_sum '[Ti12 Au4]' _cell_volume [265.5063] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005707800
Tb3Hg2Pt
data_[Tb3Hg2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6427] _cell_length_b [3.6427] _cell_length_c [11.0841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb3Hg2Pt] _chemical_formula_sum '[Tb3 Hg2 Pt1]' _cell_volume [147.0807] _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 0.5000 0.5000 0.3513 1 Tb Tb1 1 0.5000 0.5000 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.1693 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004033773
Sr2BeW
data_[Sr4Be2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.9045] _cell_length_b [3.1844] _cell_length_c [5.6520] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1394] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Sr2BeW] _chemical_formula_sum '[Sr4 Be2 W2]' _cell_volume [199.8413] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.2728 0.5000 0.3012 1 Sr Sr1 2 0.4671 0.5000 0.9342 1 Be Be2 2 0.2038 0.0000 0.7492 1 W W3 2 0.0563 0.5000 0.5154 1 ]
ALEX_PBE
agm001982415
NaPrEu2
data_[Na3Pr3Eu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7800] _cell_length_b [3.7800] _cell_length_c [38.1750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaPrEu2] _chemical_formula_sum '[Na3 Pr3 Eu6]' _cell_volume [472.3898] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1 Pr Pr1 3 -0.0000 -0.0000 0.5000 1 Eu Eu2 6 0.0000 0.0000 0.2482 1 ]
ALEX_PBE
agm001316842
YTmMgCu
data_[Y4Tm4Mg4Cu4] 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 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2157] _cell_length_b [7.2157] _cell_length_c [7.2157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YTmMgCu] _chemical_formula_sum '[Y4 Tm4 Mg4 Cu4]' _cell_volume [375.6899] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005456044
LaTcOs4
data_[La4Tc4Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4881] _cell_length_b [7.4881] _cell_length_c [7.4881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaTcOs4] _chemical_formula_sum '[La4 Tc4 Os16]' _cell_volume [419.8644] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.2500 0.2500 0.2500 1 Os Os2 16 0.1243 0.1243 0.6243 1 ]
ALEX_PBE
agm003592739
Ho(TmSn)4
data_[Ho2Tm8Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [9.6748] _cell_length_b [9.6748] _cell_length_c [6.0576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [Ho(TmSn)4] _chemical_formula_sum '[Ho2 Tm8 Sn8]' _cell_volume [566.9964] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Tm Tm1 8 0.0979 0.3411 0.6095 1 Sn Sn2 8 0.1317 0.2798 0.1010 1 ]
ALEX_PBE
agm005738447
PmSnAu3
data_[Pm4Sn4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5298] _cell_length_b [7.6540] _cell_length_c [8.4116] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3104] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [PmSnAu3] _chemical_formula_sum '[Pm4 Sn4 Au12]' _cell_volume [454.6428] _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 0.1964 0.5467 0.7341 1 Sn Sn1 4 0.3984 0.2234 0.0372 1 Au Au2 4 0.0355 0.1813 0.5378 1 Au Au3 4 0.2022 0.5728 0.3646 1 Au Au4 4 0.3856 0.6086 0.1261 1 ]
ALEX_PBE
agm003459494
Pm4GaCo2
data_[Pm16Ga4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.4351] _cell_length_b [14.8402] _cell_length_c [6.8518] _cell_angle_alpha [90.0000] _cell_angle_beta [127.6580] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Pm4GaCo2] _chemical_formula_sum '[Pm16 Ga4 Co8]' _cell_volume [679.0083] _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 0.1493 0.0230 0.4139 1 Pm Pm1 4 0.1744 0.4287 0.7861 1 Pm Pm2 4 0.2485 0.2120 0.0866 1 Pm Pm3 4 0.4300 0.2168 0.7366 1 Ga Ga4 4 0.3310 0.3823 0.3680 1 Co Co5 4 0.0568 0.1568 0.6294 1 Co Co6 4 0.4864 0.0916 0.4790 1 ]
ALEX_PBE
agm004253346
CaRe2Rh
data_[Ca1Re2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8058] _cell_length_b [5.0278] _cell_length_c [4.8128] _cell_angle_alpha [90.0000] _cell_angle_beta [95.4543] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaRe2Rh] _chemical_formula_sum '[Ca1 Re2 Rh1]' _cell_volume [67.5866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.0000 1 Re Re1 2 0.1814 0.0000 0.2551 1 Rh Rh2 1 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002532867
Mg3GeN
data_[Mg3Ge1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2404] _cell_length_b [4.2404] _cell_length_c [4.2404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mg3GeN] _chemical_formula_sum '[Mg3 Ge1 N1]' _cell_volume [76.2488] _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 3 0.0000 0.5000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm006070308
Rb(Y2S3)2
data_[Rb4Y16S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9763] _cell_length_b [13.2544] _cell_length_c [21.1330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Rb(Y2S3)2] _chemical_formula_sum '[Rb4 Y16 S24]' _cell_volume [1113.7922] _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 0.3480 0.7500 1 Y Y1 8 0.0000 0.1312 0.0406 1 Y Y2 8 0.0000 0.4001 0.1330 1 S S3 8 0.0000 0.0338 0.1494 1 S S4 8 0.0000 0.2286 0.5786 1 S S5 4 0.0000 0.3439 0.2500 1 S S6 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004973334
RbP2PdO6
data_[Rb3P6Pd3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.7748] _cell_length_b [5.7748] _cell_length_c [18.5264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [RbP2PdO6] _chemical_formula_sum '[Rb3 P6 Pd3 O18]' _cell_volume [535.0443] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1 P P1 6 0.0000 0.0000 0.2421 1 Pd Pd2 3 -0.0000 0.0000 0.5000 1 O O3 18 0.0476 0.4431 0.9078 1 ]
ALEX_PBE
agm001423441
NaReRhBr2
data_[Na1Re1Rh1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0624] _cell_length_b [5.0624] _cell_length_c [5.1678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaReRhBr2] _chemical_formula_sum '[Na1 Re1 Rh1 Br2]' _cell_volume [132.4397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Re Re1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002434799
Y3WC
data_[Y3W1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8523] _cell_length_b [4.8523] _cell_length_c [4.8523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3WC] _chemical_formula_sum '[Y3 W1 C1]' _cell_volume [114.2432] _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 3 0.0000 0.0000 0.5000 1 W W1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1068831
RuPbNO
data_[Ru4Pb4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [8.0629] _cell_length_b [3.1944] _cell_length_c [11.6409] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3253] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [RuPbNO] _chemical_formula_sum '[Ru4 Pb4 N4 O4]' _cell_volume [296.6659] _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 [ Ru Ru0 1 0.3720 0.5000 0.7080 1 Ru Ru1 1 0.6462 0.5000 0.6396 1 Ru Ru2 1 0.7791 0.5000 0.4303 1 Ru Ru3 1 0.8506 0.5000 0.2184 1 Pb Pb4 1 0.2530 0.0000 0.3972 1 Pb Pb5 1 0.4951 0.0000 0.0211 1 Pb Pb6 1 0.8960 0.0000 0.9379 1 Pb Pb7 1 0.9982 0.0000 0.6334 1 N N8 1 0.3600 0.0000 0.7861 1 N N9 1 0.7223 0.0000 0.7147 1 N N10 1 0.7661 0.0000 0.3488 1 N N11 1 0.9129 0.0000 0.1415 1 O O12 1 0.0340 0.5000 0.3585 1 O O13 1 0.2367 0.5000 0.5538 1 O O14 1 0.5565 0.5000 0.4783 1 O O15 1 0.6133 0.5000 0.1403 1 ]
ALEX_PBE
agm004890917
Pa2AgPtO8
data_[Pa2Ag1Pt1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.4801] _cell_length_b [5.4801] _cell_length_c [6.6572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pa2AgPtO8] _chemical_formula_sum '[Pa2 Ag1 Pt1 O8]' _cell_volume [173.1422] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.3333 0.6667 0.8689 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1792 0.8208 0.1510 1 O O4 2 0.3333 0.6667 0.5900 1 ]
ALEX_PBE
agm005547936
HoTm7
data_[Ho2Tm14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4740] _cell_length_b [10.9061] _cell_length_c [12.7431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HoTm7] _chemical_formula_sum '[Ho2 Tm14]' _cell_volume [482.8152] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Tm Tm1 8 0.0000 0.2298 0.3668 1 Tm Tm2 4 0.0000 0.5000 0.2594 1 Tm Tm3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001658449
Li2LaPbO
data_[Li2La1Pb1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7809] _cell_length_b [4.7809] _cell_length_c [4.6283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2LaPbO] _chemical_formula_sum '[Li2 La1 Pb1 O1]' _cell_volume [105.7872] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 La La1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003445509
Hg2SO4
data_[Hg4S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [4.7365] _cell_length_b [4.7365] _cell_length_c [11.1664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Hg2SO4] _chemical_formula_sum '[Hg4 S2 O8]' _cell_volume [250.5070] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.5000 0.2500 1 S S1 2 0.0000 0.0000 0.5000 1 O O2 8 0.1842 0.1842 0.5762 1 ]
ALEX_PBE
agm003342174
Rb2Ge4Pt3
data_[Rb8Ge16Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.2474] _cell_length_b [10.8013] _cell_length_c [13.7494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Rb2Ge4Pt3] _chemical_formula_sum '[Rb8 Ge16 Pt12]' _cell_volume [927.8065] _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 0.0000 0.0000 0.3578 1 Ge Ge1 16 0.0000 0.1700 0.1283 1 Pt Pt2 8 0.2500 0.2500 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
OQMD
541195
HfRe2Ni
data_[Hf4Re8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2424] _cell_length_b [6.2424] _cell_length_c [6.2424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfRe2Ni] _chemical_formula_sum '[Hf4 Re8 Ni4]' _cell_volume [243.2490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Re Re1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002915254
Ca(LaIr)2
data_[Ca2La4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0515] _cell_length_b [4.0515] _cell_length_c [20.4004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(LaIr)2] _chemical_formula_sum '[Ca2 La4 Ir4]' _cell_volume [334.8702] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 La La1 4 0.0000 0.0000 0.3459 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005700366
CeGa11Pd
data_[Ce2Ga22Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2493] _cell_length_b [12.1981] _cell_length_c [7.9976] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9507] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeGa11Pd] _chemical_formula_sum '[Ce2 Ga22 Pd2]' _cell_volume [484.3487] _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 2 0.0000 0.0000 0.0000 1 Ga Ga1 8 0.1136 0.3917 0.2250 1 Ga Ga2 8 0.1927 0.1774 0.3589 1 Ga Ga3 4 0.2500 0.2500 0.0000 1 Ga Ga4 2 0.0000 0.0000 0.5000 1 Pd Pd5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002500826
K3SnAu
data_[K3Sn1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.2189] _cell_length_b [6.2189] _cell_length_c [6.2189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3SnAu] _chemical_formula_sum '[K3 Sn1 Au1]' _cell_volume [240.5121] _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 3 0.0000 0.0000 0.5000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001083538
K4Cd2Ag
data_[K8Cd4Ag2] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.5728] _cell_length_b [6.5728] _cell_length_c [16.9949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K4Cd2Ag] _chemical_formula_sum '[K8 Cd4 Ag2]' _cell_volume [734.2119] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.1975 1 K K1 4 0.0000 0.5000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.4080 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 ]
OQMD
793451
TaAlVCu
data_[Ta4Al4V4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2001] _cell_length_b [6.2001] _cell_length_c [6.2001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaAlVCu] _chemical_formula_sum '[Ta4 Al4 V4 Cu4]' _cell_volume [238.3356] _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 Al Al1 4 0.0000 0.0000 0.0000 1 V V2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001921913
AcTbPbI
data_[Ac4Tb4Pb4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0396] _cell_length_b [8.0396] _cell_length_c [8.0396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcTbPbI] _chemical_formula_sum '[Ac4 Tb4 Pb4 I4]' _cell_volume [519.6461] _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 [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 I I3 4 0.2500 0.2500 0.7500 1 ]
JARVIS-DFT
JVASP-134967
ZnHN
data_[Zn1H1N1] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3420] _cell_length_b [3.3420] _cell_length_c [3.6562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ZnHN] _chemical_formula_sum '[Zn1 H1 N1]' _cell_volume [35.3643] _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 0.6667 0.3333 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 N N2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004376287
LiTl2Cr
data_[Li1Tl2Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8478] _cell_length_b [4.8478] _cell_length_c [3.4804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTl2Cr] _chemical_formula_sum '[Li1 Tl2 Cr1]' _cell_volume [81.7940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005958370
UGa3I7
data_[U2Ga6I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.6634] _cell_length_b [9.5408] _cell_length_c [8.4633] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6128] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [UGa3I7] _chemical_formula_sum '[U2 Ga6 I14]' _cell_volume [994.8595] _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 [ U U0 2 0.0551 0.0000 0.0318 1 Ga Ga1 4 0.4817 0.2719 0.4706 1 Ga Ga2 2 0.4566 0.0000 0.0146 1 I I3 4 0.1273 0.2657 0.2654 1 I I4 4 0.3969 0.2881 0.7803 1 I I5 2 0.1400 0.0000 0.7445 1 I I6 2 0.3289 0.0000 0.2388 1 I I7 2 0.3826 0.5000 0.1878 1 ]
ALEX_PBE
agm003424609
Pr2Er3Mg
data_[Pr4Er6Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3248] _cell_length_b [10.0606] _cell_length_c [11.7927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Pr2Er3Mg] _chemical_formula_sum '[Pr4 Er6 Mg2]' _cell_volume [394.4624] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.1708 0.7439 1 Er Er1 4 0.0000 0.3357 0.9924 1 Er Er2 2 0.0000 0.0000 0.0144 1 Mg Mg3 2 0.0000 0.5000 0.7559 1 ]
ALEX_SCAN
agm003920611
MnPIr
data_[Mn4P4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.4324] _cell_length_b [5.4324] _cell_length_c [5.4324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnPIr] _chemical_formula_sum '[Mn4 P4 Ir4]' _cell_volume [160.3151] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 P P1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001285999
PmCuGeAs
data_[Pm4Cu4Ge4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8961] _cell_length_b [6.8961] _cell_length_c [6.8961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmCuGeAs] _chemical_formula_sum '[Pm4 Cu4 Ge4 As4]' _cell_volume [327.9579] _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 0.2500 0.2500 0.7500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 As As3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004149493
ScHg2W
data_[Sc3Hg6W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1388] _cell_length_b [3.1388] _cell_length_c [28.8025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScHg2W] _chemical_formula_sum '[Sc3 Hg6 W3]' _cell_volume [245.7498] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.4960 1 Hg Hg1 3 0.0000 0.0000 0.0038 1 Hg Hg2 3 0.0000 0.0000 0.2476 1 W W3 3 0.0000 0.0000 0.7526 1 ]
ALEX_SCAN
agm004294412
AuC3
data_[Au1C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.5775] _cell_length_b [2.5775] _cell_length_c [7.7264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AuC3] _chemical_formula_sum '[Au1 C3]' _cell_volume [44.4545] _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 [ Au Au0 1 0.0000 0.0000 0.0000 1 C C1 2 0.3333 0.6667 0.6056 1 C C2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006064136
Pm2MoC4
data_[Pm8Mo4C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.0481] _cell_length_b [9.8598] _cell_length_c [5.3223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pm2MoC4] _chemical_formula_sum '[Pm8 Mo4 C16]' _cell_volume [422.3364] _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 8 0.1533 0.3483 0.0000 1 Mo Mo1 4 0.0000 0.0000 0.2500 1 C C2 8 0.1528 0.3761 0.5000 1 C C3 8 0.1890 0.0785 0.0000 1 ]
ALEX_PBE
agm006066601
Ca2ErAg4
data_[Ca4Er2Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2956] _cell_length_b [5.2956] _cell_length_c [13.1307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2ErAg4] _chemical_formula_sum '[Ca4 Er2 Ag8]' _cell_volume [368.2225] _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 4 0.0000 0.0000 0.2745 1 Er Er1 2 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.0000 0.5000 0.1119 1 ]
ALEX_PBE
agm003966055
ZnCoCu2
data_[Zn2Co2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6523] _cell_length_b [3.6523] _cell_length_c [7.2786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZnCoCu2] _chemical_formula_sum '[Zn2 Co2 Cu4]' _cell_volume [97.0922] _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 [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005794080
Pr4IrRu
data_[Pr16Ir4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2063] _cell_length_b [13.6367] _cell_length_c [6.5323] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7325] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr4IrRu] _chemical_formula_sum '[Pr16 Ir4 Ru4]' _cell_volume [673.9625] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1342 0.8228 0.1023 1 Pr Pr1 8 0.1968 0.4349 0.7677 1 Ru Ru2 4 0.0000 0.0033 0.2500 1 Ir Ir3 4 0.0000 0.3633 0.2500 1 ]
ALEX_PBE
agm002036219
BeAlC
data_[Be1Al1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4746] _cell_length_b [3.4746] _cell_length_c [3.3713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BeAlC] _chemical_formula_sum '[Be1 Al1 C1]' _cell_volume [35.2486] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.3333 0.6667 0.0000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
OQMD
830899
CaYbNp
data_[Ca4Yb4Np4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9639] _cell_length_b [7.9639] _cell_length_c [7.9639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaYbNp] _chemical_formula_sum '[Ca4 Yb4 Np4]' _cell_volume [505.0924] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Yb Yb1 4 0.0000 0.0000 0.0000 1 Np Np2 4 0.2500 0.2500 0.2500 1 ]
OQMD
1207261
Mo2Ru2W
data_[Mo4Ru4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6592] _cell_length_b [3.6592] _cell_length_c [12.2386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mo2Ru2W] _chemical_formula_sum '[Mo4 Ru4 W2]' _cell_volume [163.8701] _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 [ Mo Mo0 4 0.0000 0.0000 0.3979 1 Ru Ru1 4 0.0000 0.5000 0.2500 1 W W2 2 0.0000 0.0000 0.0000 1 ]