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8.78k
ALEX_PBE
agm006022777
Sr3RuO6
data_[Sr18Ru6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.9042] _cell_length_b [9.9042] _cell_length_c [11.4837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sr3RuO6] _chemical_formula_sum '[Sr18 Ru6 O36]' _cell_volume [975.5509] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 18 0.0415 0.2690 0.7027 1 Ru Ru1 3 0.0000 0.0000 0.0000 1 Ru Ru2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0260 0.1770 0.9059 1 O O4 18 0.0266 0.1734 0.4011 1 ]
OQMD
468326
SiPd2Pt
data_[Si4Pd8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1604] _cell_length_b [6.1604] _cell_length_c [6.1604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SiPd2Pt] _chemical_formula_sum '[Si4 Pd8 Pt4]' _cell_volume [233.7857] _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 4 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002327653
Eu2AlTl
data_[Eu8Al4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6184] _cell_length_b [7.6184] _cell_length_c [7.6184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Eu2AlTl] _chemical_formula_sum '[Eu8 Al4 Tl4]' _cell_volume [442.1665] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001678568
TaAs2SeS
data_[Ta1As2Se1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6919] _cell_length_b [4.6919] _cell_length_c [4.6056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaAs2SeS] _chemical_formula_sum '[Ta1 As2 Se1 S1]' _cell_volume [101.3896] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 As As1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005915038
CsTaBr4
data_[Cs4Ta4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0803] _cell_length_b [7.6487] _cell_length_c [6.8515] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5835] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsTaBr4] _chemical_formula_sum '[Cs4 Ta4 Br16]' _cell_volume [828.3582] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1927 0.0000 0.7214 1 Ta Ta1 4 0.0260 0.5000 0.8111 1 Br Br2 8 0.0977 0.2884 0.1033 1 Br Br3 4 0.0000 0.2731 0.5000 1 Br Br4 4 0.1839 0.5000 0.7252 1 ]
OQMD
860909
CoSbRu
data_[Co4Sb4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8597] _cell_length_b [5.8597] _cell_length_c [5.8597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoSbRu] _chemical_formula_sum '[Co4 Sb4 Ru4]' _cell_volume [201.2020] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.2500 0.2500 0.2500 1 Ru Ru2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001569062
GaBi2AsOs
data_[Ga1Bi2As1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2890] _cell_length_b [5.2890] _cell_length_c [4.7646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaBi2AsOs] _chemical_formula_sum '[Ga1 Bi2 As1 Os1]' _cell_volume [133.2821] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Bi Bi1 2 0.0000 0.5000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Os Os3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004657040
Tb3Pm2NdSm6
data_[Tb6Pm4Nd2Sm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2728] _cell_length_b [10.8622] _cell_length_c [11.9992] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0354] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Pm2NdSm6] _chemical_formula_sum '[Tb6 Pm4 Nd2 Sm12]' _cell_volume [805.0812] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1667 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Pm Pm2 4 0.0000 0.3334 0.0000 1 Nd Nd3 2 0.0000 0.0000 0.0000 1 Sm Sm4 8 0.2489 0.3332 0.7472 1 Sm Sm5 4 0.2492 0.0000 0.7472 1 ]
MP
mp-540894
Fe2(SO4)3
data_[Fe8S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.4467] _cell_length_b [8.6621] _cell_length_c [14.4923] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0410] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Fe2(SO4)3] _chemical_formula_sum '[Fe8 S12 O48]' _cell_volume [868.1441] _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 [ Fe Fe0 4 0.1339 0.5329 0.3846 1 Fe Fe1 4 0.3676 0.5344 0.1147 1 S S2 4 0.0377 0.1153 0.6460 1 S S3 4 0.2547 0.6185 0.6503 1 S S4 4 0.4589 0.2479 0.9961 1 O O5 4 0.0297 0.2269 0.1827 1 O O6 4 0.1046 0.0050 0.7395 1 O O7 4 0.1130 0.5836 0.6766 1 O O8 4 0.1584 0.5689 0.9504 1 O O9 4 0.1687 0.5864 0.5303 1 O O10 4 0.1762 0.1125 0.6139 1 O O11 4 0.2702 0.1718 0.9488 1 O O12 4 0.3027 0.7146 0.1743 1 O O13 4 0.3827 0.6357 0.4363 1 O O14 4 0.4300 0.5215 0.7209 1 O O15 4 0.4636 0.1891 0.4024 1 O O16 4 0.4835 0.1278 0.5736 1 ]
MP
mp-17297
Na2GeF6
data_[Na6Ge3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [9.2323] _cell_length_b [9.2323] _cell_length_c [5.1904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [Na2GeF6] _chemical_formula_sum '[Na6 Ge3 F18]' _cell_volume [383.1393] _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 0.3750 0.0000 1 Na Na1 3 0.0000 0.7097 0.5000 1 Ge Ge2 2 0.3333 0.6667 0.4952 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 F F4 6 0.0864 0.1885 0.2006 1 F F5 6 0.1465 0.5932 0.2924 1 F F6 6 0.2248 0.4787 0.6974 1 ]
MP
mp-1177473
Li4Mn2Fe3Sn3O16
data_[Li8Mn4Fe6Sn6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.5331] _cell_length_b [6.1617] _cell_length_c [9.6805] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1788] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li4Mn2Fe3Sn3O16] _chemical_formula_sum '[Li8 Mn4 Fe6 Sn6 O32]' _cell_volume [628.1481] _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 0.1749 0.5000 0.8930 1 Li Li1 2 0.3405 0.0000 0.3990 1 Li Li2 2 0.4849 0.5000 0.9901 1 Li Li3 2 0.4862 0.5000 0.4980 1 Mn Mn4 2 0.1717 0.5000 0.4917 1 Mn Mn5 2 0.3438 0.0000 0.9805 1 Fe Fe6 4 0.4182 0.2497 0.7129 1 Fe Fe7 2 0.3344 0.5000 0.2187 1 Sn Sn8 4 0.0922 0.2495 0.2099 1 Sn Sn9 2 0.1710 0.0000 0.7115 1 O O10 4 0.0786 0.2397 0.6010 1 O O11 4 0.2510 0.2777 0.3394 1 O O12 4 0.2670 0.2170 0.8502 1 O O13 4 0.4195 0.2538 0.0954 1 O O14 2 0.0045 0.0000 0.3107 1 O O15 2 0.0286 0.5000 0.3459 1 O O16 2 0.1665 0.0000 0.0885 1 O O17 2 0.1751 0.5000 0.0966 1 O O18 2 0.3278 0.5000 0.6050 1 O O19 2 0.3387 0.0000 0.6049 1 O O20 2 0.4816 0.0000 0.8502 1 O O21 2 0.4985 0.5000 0.8088 1 ]
ALEX_PBE
agm001528858
SiGePtS2
data_[Si1Ge1Pt1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6148] _cell_length_b [4.6148] _cell_length_c [4.6991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiGePtS2] _chemical_formula_sum '[Si1 Ge1 Pt1 S2]' _cell_volume [100.0728] _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 [ Si Si0 1 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004175694
ZnCdSb2
data_[Zn2Cd2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.9971] _cell_length_b [5.1630] _cell_length_c [9.2915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [ZnCdSb2] _chemical_formula_sum '[Zn2 Cd2 Sb4]' _cell_volume [191.7517] _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 0.4910 1 Cd Cd1 2 0.0000 0.5000 0.2790 1 Sb Sb2 2 0.0000 0.0000 0.0157 1 Sb Sb3 2 0.0000 0.5000 0.7143 1 ]
ALEX_PBE
agm004667403
CaAc3(CrN3)2
data_[Ca1Ac3Cr2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9642] _cell_length_b [5.9642] _cell_length_c [6.9696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaAc3(CrN3)2] _chemical_formula_sum '[Ca1 Ac3 Cr2 N6]' _cell_volume [214.7064] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Ac Ac1 2 0.3333 0.6667 0.6901 1 Ac Ac2 1 0.0000 0.0000 0.0000 1 Cr Cr3 2 0.3333 0.6667 0.2163 1 N N4 6 0.1729 0.8271 0.2809 1 ]
ALEX_PBE
agm004630095
La3Nd2Y6Mg
data_[La6Nd4Y12Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2458] _cell_length_b [10.8212] _cell_length_c [11.9429] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3Nd2Y6Mg] _chemical_formula_sum '[La6 Nd4 Y12 Mg2]' _cell_volume [794.8005] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1664 0.5000 1 La La1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.0000 0.3336 0.0000 1 Y Y3 8 0.2472 0.1655 0.2461 1 Y Y4 4 0.2487 0.0000 0.7536 1 Mg Mg5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001584710
LaOsCSe2
data_[La1Os1C1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9127] _cell_length_b [4.9127] _cell_length_c [3.9239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaOsCSe2] _chemical_formula_sum '[La1 Os1 C1 Se2]' _cell_volume [94.7032] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Os Os1 1 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004921031
NaNb4WN8
data_[Na3Nb12W3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.1901] _cell_length_b [6.1901] _cell_length_c [15.7467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaNb4WN8] _chemical_formula_sum '[Na3 Nb12 W3 N24]' _cell_volume [522.5398] _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 0.0001 1 Nb Nb1 9 0.0007 0.5003 0.5003 1 Nb Nb2 3 0.0000 0.0000 0.6233 1 W W3 3 0.0000 0.0000 0.3781 1 N N4 9 0.1671 0.3342 0.5731 1 N N5 9 0.1712 0.3425 0.0898 1 N N6 3 0.0000 0.0000 0.2540 1 N N7 3 0.0000 0.0000 0.7545 1 ]
ALEX_PBE
agm005503027
Na2Mg
data_[Na6Mg3] 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 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.8503] _cell_length_b [9.8503] _cell_length_c [3.3318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Na2Mg] _chemical_formula_sum '[Na6 Mg3]' _cell_volume [279.9667] _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 0.3089 0.5000 1 Na Na1 3 0.0000 0.6430 0.0000 1 Mg Mg2 2 0.3333 0.6667 0.5000 1 Mg Mg3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001362842
NdErTlGa
data_[Nd4Er4Tl4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4807] _cell_length_b [7.4807] _cell_length_c [7.4807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdErTlGa] _chemical_formula_sum '[Nd4 Er4 Tl4 Ga4]' _cell_volume [418.6323] _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 0.2500 0.2500 0.2500 1 Er Er1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Ga Ga3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm004168323
TeRu2Pt
data_[Te1Ru2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9195] _cell_length_b [3.7955] _cell_length_c [5.7432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TeRu2Pt] _chemical_formula_sum '[Te1 Ru2 Pt1]' _cell_volume [63.6392] _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 [ Te Te0 1 0.0000 0.0000 0.4799 1 Ru Ru1 1 0.0000 0.0000 0.0163 1 Ru Ru2 1 0.5000 0.5000 0.2272 1 Pt Pt3 1 0.5000 0.5000 0.7766 1 ]
ALEX_PBE
agm003905971
CrRu2Cl
data_[Cr2Ru4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.7042] _cell_length_b [2.8465] _cell_length_c [4.1792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2816] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CrRu2Cl] _chemical_formula_sum '[Cr2 Ru4 Cl2]' _cell_volume [115.4403] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.2885 0.0000 0.2444 1 Ru Ru1 2 0.2186 0.5000 0.7913 1 Ru Ru2 2 0.4913 0.5000 0.9763 1 Cl Cl3 2 0.0016 0.5000 0.4880 1 ]
ALEX_PBE
agm001182579
UTePd4
data_[U4Te4Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6518] _cell_length_b [7.6518] _cell_length_c [7.6518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UTePd4] _chemical_formula_sum '[U4 Te4 Pd16]' _cell_volume [448.0165] _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 [ U U0 4 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.0000 1 Pd Pd2 16 0.1241 0.1241 0.6241 1 ]
OQMD
1500115
La2Pr2CBrCl4
data_[La4Pr4C2Br2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0436] _cell_length_b [3.9818] _cell_length_c [8.4518] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7065] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pr2CBrCl4] _chemical_formula_sum '[La4 Pr4 C2 Br2 Cl8]' _cell_volume [584.5570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1479 0.5000 0.5914 1 Pr Pr1 4 0.0015 0.0000 0.2939 1 C C2 2 0.0000 0.5000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 Cl Cl4 4 0.1632 0.0000 0.8434 1 Cl Cl5 4 0.1695 0.0000 0.3512 1 ]
QE_TB
JQE-416755
MnCuO
data_[Mn1Cu1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.3501] _cell_length_b [4.7626] _cell_length_c [6.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MnCuO] _chemical_formula_sum '[Mn1 Cu1 O1]' _cell_volume [166.3180] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.2200 1 Cu Cu1 1 0.2200 0.0000 0.0000 1 O O2 1 0.7800 0.0000 0.7800 1 ]
ALEX_PBE
agm004560802
TbHo2(CrC2)2
data_[Tb2Ho4Cr4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0839] _cell_length_b [3.4052] _cell_length_c [5.9600] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6947] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbHo2(CrC2)2] _chemical_formula_sum '[Tb2 Ho4 Cr4 C8]' _cell_volume [248.4068] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.1352 0.0000 0.5439 1 Cr Cr2 4 0.1794 0.5000 0.9863 1 C C3 4 0.0426 0.5000 0.7468 1 C C4 4 0.2167 0.0000 0.1905 1 ]
OQMD
981895
YTcTe
data_[Y4Tc4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5530] _cell_length_b [6.5530] _cell_length_c [6.5530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YTcTe] _chemical_formula_sum '[Y4 Tc4 Te4]' _cell_volume [281.3974] _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 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004898202
KTa2GeO8
data_[K2Ta4Ge2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6326] _cell_length_b [6.1322] _cell_length_c [7.1468] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7047] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KTa2GeO8] _chemical_formula_sum '[K2 Ta4 Ge2 O16]' _cell_volume [365.9365] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0714 0.5000 0.7274 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0212 0.2259 0.8198 1 O O4 4 0.1424 0.5000 0.4927 1 O O5 4 0.2166 0.0000 0.1057 1 ]
ALEX_PBE
agm001270697
PuTcAs
data_[Pu1Tc1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3866] _cell_length_b [4.3866] _cell_length_c [3.4705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PuTcAs] _chemical_formula_sum '[Pu1 Tc1 As1]' _cell_volume [57.8343] _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 [ Pu Pu0 1 0.6667 0.3333 0.0000 1 Tc Tc1 1 0.3333 0.6667 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004030549
Al2TlAu
data_[Al2Tl1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4699] _cell_length_b [4.4699] _cell_length_c [4.0595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2TlAu] _chemical_formula_sum '[Al2 Tl1 Au1]' _cell_volume [81.1082] _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 [ Al Al0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004258085
LaNiIr2
data_[La1Ni1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9402] _cell_length_b [4.3905] _cell_length_c [5.5353] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8462] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [LaNiIr2] _chemical_formula_sum '[La1 Ni1 Ir2]' _cell_volume [70.1767] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5291 0.0000 0.5395 1 Ni Ni1 1 0.0907 0.5000 0.7692 1 Ir Ir2 1 0.1548 0.0000 0.0351 1 Ir Ir3 1 0.7254 0.5000 0.1561 1 ]
ALEX_SCAN
agm001754790
RePRhO2
data_[Re1P1Rh1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6634] _cell_length_b [3.6634] _cell_length_c [5.2159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RePRhO2] _chemical_formula_sum '[Re1 P1 Rh1 O2]' _cell_volume [69.9982] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005890205
DyPu2Pd9
data_[Dy1Pu2Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1338] _cell_length_b [4.1338] _cell_length_c [12.4157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyPu2Pd9] _chemical_formula_sum '[Dy1 Pu2 Pd9]' _cell_volume [212.1619] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.0000 0.0000 0.3323 1 Pd Pd2 4 0.0000 0.5000 0.1673 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3330 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003090716
LiCaTa
data_[Li4Ca4Ta4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9737] _cell_length_b [8.4143] _cell_length_c [6.2838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiCaTa] _chemical_formula_sum '[Li4 Ca4 Ta4]' _cell_volume [262.9805] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1728 0.2500 1 Ca Ca1 4 0.0000 0.5000 0.0000 1 Ta Ta2 4 0.0000 0.1585 0.7500 1 ]
ALEX_SCAN
agm002196821
AlGa2Co
data_[Al4Ga8Co4] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1218] _cell_length_b [8.9371] _cell_length_c [7.9015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [AlGa2Co] _chemical_formula_sum '[Al4 Ga8 Co4]' _cell_volume [220.4546] _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 4 0.0000 0.4515 0.2500 1 Ga Ga1 8 0.0000 0.1395 0.0408 1 Co Co2 4 0.0000 0.2648 0.7500 1 ]
ALEX_PBE
agm003651761
Nd5DyTm4
data_[Nd5Dy1Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6106] _cell_length_b [3.6106] _cell_length_c [25.0494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd5DyTm4] _chemical_formula_sum '[Nd5 Dy1 Tm4]' _cell_volume [326.5591] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.5000 0.5000 0.1013 1 Nd Nd1 2 0.5000 0.5000 0.3008 1 Nd Nd2 1 0.5000 0.5000 0.5000 1 Dy Dy3 1 0.0000 0.0000 0.0000 1 Tm Tm4 2 0.0000 0.0000 0.2012 1 Tm Tm5 2 0.0000 0.0000 0.4004 1 ]
ALEX_PBE
agm003654047
Tl5BiSe4
data_[Tl10Bi2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1198] _cell_length_b [4.3670] _cell_length_c [8.6190] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0903] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl5BiSe4] _chemical_formula_sum '[Tl10 Bi2 Se8]' _cell_volume [666.8272] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1537 0.0000 0.7949 1 Tl Tl1 4 0.1954 0.0000 0.3139 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Bi Bi3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.0303 0.0000 0.2544 1 Se Se5 4 0.1615 0.5000 0.0436 1 ]
ALEX_PBE
agm004654307
Nd2Sm3NpN6
data_[Nd4Sm6Np2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Np 1.3600 1.7500 1.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1945] _cell_length_b [10.7245] _cell_length_c [6.1669] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5805] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Sm3NpN6] _chemical_formula_sum '[Nd4 Sm6 Np2 N12]' _cell_volume [385.9947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.3335 0.0000 1 Sm Sm1 4 0.0000 0.1662 0.5000 1 Sm Sm2 2 0.0000 0.5000 0.5000 1 Np Np3 2 0.0000 0.0000 0.0000 1 N N4 8 0.2313 0.1523 0.2369 1 N N5 4 0.2258 0.0000 0.7616 1 ]
ALEX_PBE
agm004031003
AlTe2Pb
data_[Al1Te2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5468] _cell_length_b [3.5468] _cell_length_c [9.2535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlTe2Pb] _chemical_formula_sum '[Al1 Te2 Pb1]' _cell_volume [116.4065] _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 [ Al Al0 1 0.0000 0.0000 0.4782 1 Te Te1 1 0.0000 0.0000 0.9776 1 Te Te2 1 0.5000 0.5000 0.3336 1 Pb Pb3 1 0.5000 0.5000 0.7105 1 ]
ALEX_PBE
agm003705469
CdBiPd3
data_[Cd4Bi4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4910] _cell_length_b [7.5953] _cell_length_c [6.8482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CdBiPd3] _chemical_formula_sum '[Cd4 Bi4 Pd12]' _cell_volume [389.6384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.1572 0.2500 0.5895 1 Pd Pd2 8 0.1506 0.5502 0.3648 1 Pd Pd3 4 0.1402 0.7500 0.7269 1 ]
ALEX_PBE
agm005974900
Sm7Dy3Sc
data_[Sm14Dy6Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9892] _cell_length_b [11.0518] _cell_length_c [10.0034] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7815] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sm7Dy3Sc] _chemical_formula_sum '[Sm14 Dy6 Sc2]' _cell_volume [727.1029] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0980 0.5428 0.1840 1 Sm Sm1 4 0.4171 0.5162 0.8265 1 Sm Sm2 2 0.1696 0.2500 0.3217 1 Sm Sm3 2 0.3005 0.7500 0.5889 1 Sm Sm4 2 0.3628 0.2500 0.6682 1 Dy Dy5 2 0.0000 0.0000 0.5000 1 Dy Dy6 2 0.2432 0.7500 0.9746 1 Dy Dy7 2 0.2665 0.2500 0.0063 1 Sc Sc8 2 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm001325572
HoLuCdGa
data_[Ho4Lu4Cd4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Lu 1.2700 1.7500 1.0010 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2309] _cell_length_b [7.2309] _cell_length_c [7.2309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoLuCdGa] _chemical_formula_sum '[Ho4 Lu4 Cd4 Ga4]' _cell_volume [378.0735] _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 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 Ga Ga3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005519835
Cr3Cl5
data_[Cr6Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3554] _cell_length_b [8.2551] _cell_length_c [7.5601] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9231] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Cr3Cl5] _chemical_formula_sum '[Cr6 Cl10]' _cell_volume [405.6009] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.1243 0.7500 0.3787 1 Cr Cr1 2 0.1370 0.2500 0.1302 1 Cr Cr2 2 0.3987 0.2500 0.6263 1 Cl Cl3 4 0.1280 0.0480 0.3750 1 Cl Cl4 2 0.2389 0.2500 0.8517 1 Cl Cl5 2 0.2452 0.7500 0.0941 1 Cl Cl6 2 0.4795 0.7500 0.6286 1 ]
ALEX_SCAN
agm004119534
CrFe2Pt
data_[Cr3Fe6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.5991] _cell_length_b [2.5991] _cell_length_c [24.8773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CrFe2Pt] _chemical_formula_sum '[Cr3 Fe6 Pt3]' _cell_volume [145.5376] _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 [ Cr Cr0 3 0.0000 0.0000 0.2560 1 Fe Fe1 3 0.0000 0.0000 0.7453 1 Fe Fe2 3 0.0000 0.0000 0.9981 1 Pt Pt3 3 0.0000 0.0000 0.5006 1 ]
ALEX_PBE
agm001634411
CsTl2CdRu
data_[Cs1Tl2Cd1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3831] _cell_length_b [5.3831] _cell_length_c [5.4636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsTl2CdRu] _chemical_formula_sum '[Cs1 Tl2 Cd1 Ru1]' _cell_volume [158.3193] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006005601
Tm8Tc2Te
data_[Tm16Tc4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5112] _cell_length_b [8.5930] _cell_length_c [6.1713] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm8Tc2Te] _chemical_formula_sum '[Tm16 Tc4 Te2]' _cell_volume [653.9455] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.1307 0.1956 0.3737 1 Tm Tm1 4 0.0389 0.5000 0.7610 1 Tm Tm2 4 0.2237 0.0000 0.8878 1 Tc Tc3 4 0.1856 0.5000 0.4847 1 Te Te4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002323767
Y3Rh5
data_[Y3Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4287] _cell_length_b [3.4287] _cell_length_c [12.7463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y3Rh5] _chemical_formula_sum '[Y3 Rh5]' _cell_volume [149.8482] _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 2 0.5000 0.5000 0.1373 1 Y Y1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.2576 1 Rh Rh3 2 0.5000 0.5000 0.3773 1 Rh Rh4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001293252
PuTiIrAu
data_[Pu4Ti4Ir4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ti 1.5400 1.4000 0.8517 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7533] _cell_length_b [6.7533] _cell_length_c [6.7533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuTiIrAu] _chemical_formula_sum '[Pu4 Ti4 Ir4 Au4]' _cell_volume [307.9988] _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 [ Pu Pu0 4 0.2500 0.2500 0.7500 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001839985
LaThTl
data_[La2Th2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.2271] _cell_length_b [4.2271] _cell_length_c [10.3936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaThTl] _chemical_formula_sum '[La2 Th2 Tl2]' _cell_volume [185.7134] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.6084 1 Th Th1 2 0.0000 0.0000 0.2925 1 Tl Tl2 2 0.0000 0.0000 0.9491 1 ]
ALEX_SCAN
agm003992378
BaLaRh2
data_[Ba2La2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1841] _cell_length_b [4.1841] _cell_length_c [10.5069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BaLaRh2] _chemical_formula_sum '[Ba2 La2 Rh4]' _cell_volume [183.9440] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.5000 1 La La1 2 0.0000 0.5000 0.7500 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm001538345
MgTaIrS2
data_[Mg1Ta1Ir1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6957] _cell_length_b [4.6957] _cell_length_c [4.9597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgTaIrS2] _chemical_formula_sum '[Mg1 Ta1 Ir1 S2]' _cell_volume [109.3592] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004935969
K2SmReO6
data_[K8Sm4Re4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4598] _cell_length_b [8.4598] _cell_length_c [8.4598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2SmReO6] _chemical_formula_sum '[K8 Sm4 Re4 O24]' _cell_volume [605.4613] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2250 1 ]
ALEX_PBE
agm004941809
CsRb2PuF6
data_[Cs2Rb4Pu2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8726] _cell_length_b [7.1790] _cell_length_c [11.7522] _cell_angle_alpha [90.0000] _cell_angle_beta [123.9480] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsRb2PuF6] _chemical_formula_sum '[Cs2 Rb4 Pu2 F12]' _cell_volume [480.9931] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.5000 0.0000 0.0000 1 Rb Rb1 4 0.2813 0.0393 0.2703 1 Pu Pu2 2 0.0000 0.0000 0.5000 1 F F3 4 0.0875 0.0950 0.7099 1 F F4 4 0.2595 0.7495 0.0977 1 F F5 4 0.3171 0.1563 0.5314 1 ]
ALEX_PBE
agm004879677
Al2CrSbO8
data_[Al2Cr1Sb1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5642] _cell_length_b [5.5642] _cell_length_c [5.5548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Al2CrSbO8] _chemical_formula_sum '[Al2 Cr1 Sb1 O8]' _cell_volume [148.9398] _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 [ Al Al0 2 0.3333 0.6667 0.8208 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 O O3 6 0.1535 0.3070 0.7435 1 O O4 2 0.3333 0.6667 0.1404 1 ]
ALEX_PBE
agm001921995
NdErMgMn
data_[Nd4Er4Mg4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4098] _cell_length_b [7.4098] _cell_length_c [7.4098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdErMgMn] _chemical_formula_sum '[Nd4 Er4 Mg4 Mn4]' _cell_volume [406.8439] _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 0.2500 0.2500 0.7500 1 Er Er1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Mn Mn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005021638
CeNiP2Os
data_[Ce2Ni2P4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8226] _cell_length_b [3.8226] _cell_length_c [10.9917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CeNiP2Os] _chemical_formula_sum '[Ce2 Ni2 P4 Os2]' _cell_volume [160.6098] _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 Ni Ni1 2 0.0000 0.5000 0.7500 1 P P2 4 0.0000 0.0000 0.3716 1 Os Os3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004349770
K2InRh
data_[K4In2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3342] _cell_length_b [4.2645] _cell_length_c [19.7337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K2InRh] _chemical_formula_sum '[K4 In2 Rh2]' _cell_volume [280.5846] _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 0.3525 1 In In1 2 0.0000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003677504
Li5HgPd6
data_[Li10Hg2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3059] _cell_length_b [12.8409] _cell_length_c [6.2792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li5HgPd6] _chemical_formula_sum '[Li10 Hg2 Pd12]' _cell_volume [347.1856] _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 0.0000 0.3351 0.5000 1 Li Li1 4 0.0000 0.3354 0.0000 1 Li Li2 2 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 Pd Pd4 8 0.0000 0.1724 0.2638 1 Pd Pd5 4 0.0000 0.5000 0.2721 1 ]
ALEX_SCAN
agm003165675
Ru3Rh
data_[Ru6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3201] _cell_length_b [7.5505] _cell_length_c [2.6566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ru3Rh] _chemical_formula_sum '[Ru6 Rh2]' _cell_volume [106.7141] _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 [ Ru Ru0 4 0.2500 0.2500 0.5000 1 Ru Ru1 2 0.0000 0.5000 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002474746
Fe3CoHg
data_[Fe3Co1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3716] _cell_length_b [4.3716] _cell_length_c [4.3716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Fe3CoHg] _chemical_formula_sum '[Fe3 Co1 Hg1]' _cell_volume [83.5427] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 3 0.0000 0.0000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002013216
BaDyHo2
data_[Ba3Dy3Ho6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5890] _cell_length_b [3.5890] _cell_length_c [38.4028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaDyHo2] _chemical_formula_sum '[Ba3 Dy3 Ho6]' _cell_volume [428.3931] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Dy Dy1 3 -0.0000 -0.0000 0.5000 1 Ho Ho2 6 0.0000 0.0000 0.0938 1 ]
ALEX_PBE
agm005009722
PmAsPRh2
data_[Pm4As4P4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1426] _cell_length_b [12.0697] _cell_length_c [7.4381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmAsPRh2] _chemical_formula_sum '[Pm4 As4 P4 Rh8]' _cell_volume [371.9021] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0351 0.2500 1 As As1 4 0.0000 0.2288 0.7500 1 P P2 4 0.0000 0.5000 0.0000 1 Rh Rh3 8 0.0000 0.3196 0.0576 1 ]
ALEX_PBE
agm005014804
NdUSeO2
data_[Nd2U2Se2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9056] _cell_length_b [3.9056] _cell_length_c [12.3565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NdUSeO2] _chemical_formula_sum '[Nd2 U2 Se2 O4]' _cell_volume [188.4874] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.1454 1 U U1 2 0.0000 0.0000 0.8507 1 Se Se2 2 0.0000 0.0000 0.4980 1 O O3 4 0.0000 0.5000 0.2529 1 ]
ALEX_PBE
agm003003015
Nb2Ag2Ru
data_[Nb4Ag4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.4107] _cell_length_b [6.4107] _cell_length_c [4.6628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nb2Ag2Ru] _chemical_formula_sum '[Nb4 Ag4 Ru2]' _cell_volume [191.6283] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.1433 0.3567 0.0000 1 Ag Ag1 4 0.1581 0.6581 0.5000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001937629
La2CdH
data_[La6Cd3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7447] _cell_length_b [3.7447] _cell_length_c [24.9404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2CdH] _chemical_formula_sum '[La6 Cd3 H3]' _cell_volume [302.8751] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2730 1 Cd Cd1 3 -0.0000 -0.0000 0.5000 1 H H2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004899977
LaY2IO8
data_[La2Y4I2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.1414] _cell_length_b [7.1583] _cell_length_c [7.0618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaY2IO8] _chemical_formula_sum '[La2 Y4 I2 O16]' _cell_volume [361.0032] _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 Y Y1 4 0.0000 0.0000 0.2493 1 I I2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1830 0.5000 0.1975 1 O O4 4 0.0000 0.1828 0.5000 1 O O5 4 0.0000 0.2331 0.0000 1 ]
ALEX_PBE
agm004710968
La8Ge3I4F
data_[La24Ge9I12F3] 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 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.6697] _cell_length_b [8.6697] _cell_length_c [23.4824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Ge3I4F] _chemical_formula_sum '[La24 Ge9 I12 F3]' _cell_volume [1528.5413] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0096 0.5048 0.2326 1 La La1 6 0.0000 0.0000 0.2353 1 Ge Ge2 9 0.0000 0.5000 0.5000 1 I I3 9 0.0000 0.5000 0.0000 1 I I4 3 -0.0000 -0.0000 0.0000 1 F F5 3 0.0000 0.0000 0.5000 1 ]
OQMD
364946
InFePt2
data_[In4Fe4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3715] _cell_length_b [6.3715] _cell_length_c [6.3715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InFePt2] _chemical_formula_sum '[In4 Fe4 Pt8]' _cell_volume [258.6541] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
JARVIS-DFT
JVASP-156446
HfInAu
data_[Hf4In4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4517] _cell_length_b [6.4517] _cell_length_c [6.4517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfInAu] _chemical_formula_sum '[Hf4 In4 Au4]' _cell_volume [268.5464] _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 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
MP
mp-1176505
LuHO2
data_[Lu4H4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8335] _cell_length_b [5.3830] _cell_length_c [5.8396] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6913] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LuHO2] _chemical_formula_sum '[Lu4 H4 O8]' _cell_volume [173.7010] _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 [ Lu Lu0 4 0.2341 0.0153 0.2463 1 H H1 4 0.2776 0.5282 0.2322 1 O O2 4 0.1326 0.1378 0.8730 1 O O3 4 0.3664 0.6352 0.1414 1 ]
ALEX_PBE
agm002262707
Cs2RbFeCl6
data_[Cs8Rb4Fe4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8651] _cell_length_b [10.8651] _cell_length_c [10.8651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2RbFeCl6] _chemical_formula_sum '[Cs8 Rb4 Fe4 Cl24]' _cell_volume [1282.6130] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Rb Rb1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2886 1 ]
ALEX_PBE
agm002059113
CrTcTe
data_[Cr2Tc2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1864] _cell_length_b [3.1864] _cell_length_c [11.0609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrTcTe] _chemical_formula_sum '[Cr2 Tc2 Te2]' _cell_volume [112.3000] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0825 1 Cr Cr1 1 0.5000 0.5000 0.1865 1 Tc Tc2 1 0.0000 0.0000 0.3060 1 Tc Tc3 1 0.5000 0.5000 0.4528 1 Te Te4 1 0.0000 0.0000 0.5959 1 Te Te5 1 0.5000 0.5000 0.9399 1 ]
ALEX_PBE
agm006025611
Ho4Er5Sc
data_[Ho8Er10Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [24.8780] _cell_length_b [3.4844] _cell_length_c [6.9801] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9843] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho4Er5Sc] _chemical_formula_sum '[Ho8 Er10 Sc2]' _cell_volume [599.2027] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0980 0.0000 0.3020 1 Ho Ho1 4 0.0980 0.0000 0.7957 1 Er Er2 4 0.1993 0.5000 0.0993 1 Er Er3 4 0.1998 0.5000 0.6000 1 Er Er4 2 0.0000 0.5000 0.0000 1 Sc Sc5 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002423238
CaTiBe3
data_[Ca1Ti1Be3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4023] _cell_length_b [4.4023] _cell_length_c [4.4023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaTiBe3] _chemical_formula_sum '[Ca1 Ti1 Be3]' _cell_volume [85.3181] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Be Be2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004726035
Dy3In4CuTe8
data_[Dy9In12Cu3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7529] _cell_length_b [8.7529] _cell_length_c [23.0450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy3In4CuTe8] _chemical_formula_sum '[Dy9 In12 Cu3 Te24]' _cell_volume [1529.0091] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 9 0.0000 0.5000 0.0000 1 In In1 9 0.0000 0.5000 0.5000 1 In In2 3 -0.0000 -0.0000 0.5000 1 Cu Cu3 3 -0.0000 -0.0000 0.0000 1 Te Te4 18 0.0109 0.5055 0.7407 1 Te Te5 6 0.0000 0.0000 0.2569 1 ]
ALEX_PBE
agm004532771
Tb2Al3Zn4Ga
data_[Tb2Al3Zn4Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1737] _cell_length_b [4.1737] _cell_length_c [10.6988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2Al3Zn4Ga] _chemical_formula_sum '[Tb2 Al3 Zn4 Ga1]' _cell_volume [186.3696] _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 0.0000 0.5000 0.7515 1 Al Al1 2 0.0000 0.5000 0.1348 1 Al Al2 1 0.0000 0.0000 0.5000 1 Zn Zn3 2 0.0000 0.5000 0.3603 1 Zn Zn4 1 0.0000 0.0000 0.0000 1 Zn Zn5 1 0.5000 0.5000 0.0000 1 Ga Ga6 1 0.5000 0.5000 0.5000 1 ]
OQMD
368251
RbNa2Au
data_[Rb4Na8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8325] _cell_length_b [7.8325] _cell_length_c [7.8325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbNa2Au] _chemical_formula_sum '[Rb4 Na8 Au4]' _cell_volume [480.5042] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Na Na1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004734853
Rb4U3GaN8
data_[Rb8U6Ga2N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3707] _cell_length_b [6.7890] _cell_length_c [7.7655] _cell_angle_alpha [90.0000] _cell_angle_beta [120.3977] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb4U3GaN8] _chemical_formula_sum '[Rb8 U6 Ga2 N16]' _cell_volume [562.5299] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.5000 1 Rb Rb1 2 0.0000 0.0000 0.5000 1 Rb Rb2 2 0.0000 0.5000 0.5000 1 U U3 4 0.2500 0.2500 0.0000 1 U U4 2 0.0000 0.5000 0.0000 1 Ga Ga5 2 0.0000 0.0000 0.0000 1 N N6 8 0.0364 0.2481 0.8513 1 N N7 4 0.2154 0.5000 0.1532 1 N N8 4 0.2476 0.0000 0.1692 1 ]
ALEX_PBE
agm001007616
LaAlO
data_[La2Al2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.4761] _cell_length_b [3.4761] _cell_length_c [9.4568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaAlO] _chemical_formula_sum '[La2 Al2 O2]' _cell_volume [114.2674] _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 0.1615 1 Al Al1 2 0.0000 0.5000 0.5624 1 O O2 2 0.0000 0.5000 0.9041 1 ]
OQMD
1720185
DyPtO3
data_[Dy1Pt1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8347] _cell_length_b [3.8347] _cell_length_c [4.6334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [DyPtO3] _chemical_formula_sum '[Dy1 Pt1 O3]' _cell_volume [68.1349] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0032 1 Pt Pt1 1 0.5000 0.5000 0.6080 1 O O2 2 0.0000 0.5000 0.7135 1 O O3 1 0.5000 0.5000 0.1225 1 ]
ALEX_PBE
agm002991159
LiZn2O2
data_[Li2Zn4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.2317] _cell_length_b [6.2317] _cell_length_c [3.2512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [LiZn2O2] _chemical_formula_sum '[Li2 Zn4 O4]' _cell_volume [126.2573] _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 Zn Zn1 4 0.1373 0.6373 0.5000 1 O O2 4 0.2417 0.2583 0.0000 1 ]
ALEX_PBE
agm004097143
BaCrHg2
data_[Ba1Cr1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0684] _cell_length_b [4.1563] _cell_length_c [7.0801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaCrHg2] _chemical_formula_sum '[Ba1 Cr1 Hg2]' _cell_volume [119.7213] _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 0.0000 0.5187 1 Cr Cr1 1 0.5000 0.5000 0.0802 1 Hg Hg2 1 0.0000 0.0000 0.1142 1 Hg Hg3 1 0.0000 0.5000 0.7869 1 ]
ALEX_PBE
agm004029965
La2ScTa
data_[La2Sc1Ta1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7865] _cell_length_b [4.7865] _cell_length_c [4.7258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2ScTa] _chemical_formula_sum '[La2 Sc1 Ta1]' _cell_volume [108.2728] _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 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Ta Ta2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004833591
NaDy2HoTe4
data_[Na1Dy2Ho1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6107] _cell_length_b [4.3414] _cell_length_c [7.6146] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaDy2HoTe4] _chemical_formula_sum '[Na1 Dy2 Ho1 Te4]' _cell_volume [238.0831] _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 Dy Dy1 1 0.0000 0.5000 0.5000 1 Dy Dy2 1 0.5000 0.0000 0.5000 1 Ho Ho3 1 0.5000 0.5000 0.0000 1 Te Te4 2 0.2509 0.0000 0.7511 1 Te Te5 2 0.2532 0.5000 0.2521 1 ]
ALEX_PBE
agm004094211
CrNiBr2
data_[Cr2Ni2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.2757] _cell_length_b [5.8668] _cell_length_c [7.4060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CrNiBr2] _chemical_formula_sum '[Cr2 Ni2 Br4]' _cell_volume [185.7798] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.4548 1 Ni Ni1 2 0.0000 0.5000 0.2903 1 Br Br2 2 0.0000 0.0000 0.1133 1 Br Br3 2 0.0000 0.5000 0.6416 1 ]
ALEX_PBE
agm003448093
Ba2InTe4
data_[Ba4In2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.4432] _cell_length_b [6.8232] _cell_length_c [10.0458] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4097] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba2InTe4] _chemical_formula_sum '[Ba4 In2 Te8]' _cell_volume [552.2262] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2504 0.7500 0.0650 1 Ba Ba1 2 0.2593 0.7500 0.5627 1 In In2 2 0.2671 0.2500 0.8168 1 Te Te3 4 0.0095 0.0147 0.2565 1 Te Te4 2 0.4219 0.2500 0.1018 1 Te Te5 2 0.4235 0.2500 0.6098 1 ]
OQMD
1360188
DyHo3Be
data_[Dy1Ho3Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2721] _cell_length_b [5.2721] _cell_length_c [5.2721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [DyHo3Be] _chemical_formula_sum '[Dy1 Ho3 Be1]' _cell_volume [146.5404] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.5000 0.5000 0.5000 1 Ho Ho1 3 0.0000 0.0000 0.5000 1 Be Be2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003853355
Cu2WCl
data_[Cu4W2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8031] _cell_length_b [8.5655] _cell_length_c [2.7033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cu2WCl] _chemical_formula_sum '[Cu4 W2 Cl2]' _cell_volume [111.2155] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.2500 0.2500 0.5000 1 W W1 2 0.0000 0.5000 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005933747
Li(CeIr)2
data_[Li2Ce4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4727] _cell_length_b [5.8027] _cell_length_c [7.7644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li(CeIr)2] _chemical_formula_sum '[Li2 Ce4 Ir4]' _cell_volume [201.5179] _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 0.5000 1 Ce Ce1 4 0.0000 0.5000 0.3127 1 Ir Ir2 4 0.0000 0.2505 0.0000 1 ]
ALEX_PBE
agm003465007
Tm2ZnTe4
data_[Tm4Zn2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.6803] _cell_length_b [6.6803] _cell_length_c [12.4737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Tm2ZnTe4] _chemical_formula_sum '[Tm4 Zn2 Te8]' _cell_volume [556.6507] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.5000 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.2455 0.7545 0.8887 1 ]
ALEX_PBE
agm003441507
Ac(LaPr2)2
data_[Ac2La4Pr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7418] _cell_length_b [4.7418] _cell_length_c [24.1825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac(LaPr2)2] _chemical_formula_sum '[Ac2 La4 Pr8]' _cell_volume [543.7309] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.3958 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Pr Pr2 4 0.0000 0.0000 0.1418 1 Pr Pr3 4 0.0000 0.5000 0.2500 1 ]
OQMD
410206
PmDyY2
data_[Pm4Dy4Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0247] _cell_length_b [8.0247] _cell_length_c [8.0247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmDyY2] _chemical_formula_sum '[Pm4 Dy4 Y8]' _cell_volume [516.7509] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Y Y1 8 0.2500 0.2500 0.2500 1 Dy Dy2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005887492
Li3AgSb
data_[Li12Ag4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [4.9186] _cell_length_b [14.9184] _cell_length_c [4.9293] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1169] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li3AgSb] _chemical_formula_sum '[Li12 Ag4 Sb4]' _cell_volume [354.9137] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0523 0.2500 1 Li Li1 4 0.0000 0.2496 0.2500 1 Li Li2 4 0.0000 0.4468 0.2500 1 Ag Ag3 4 0.0000 0.3554 0.7500 1 Sb Sb4 4 0.0000 0.1429 0.7500 1 ]
ALEX_PBE
agm002240293
KFe3Si2
data_[K4Fe12Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.8579] _cell_length_b [9.5590] _cell_length_c [5.5734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [KFe3Si2] _chemical_formula_sum '[K4 Fe12 Si8]' _cell_volume [365.3635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2500 0.7711 1 Fe Fe1 8 0.2102 0.0000 0.0000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Si Si3 8 0.0000 0.0734 0.3088 1 ]
ALEX_SCAN
agm003988946
BeNiRh2
data_[Be1Ni1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6963] _cell_length_b [4.0547] _cell_length_c [4.3439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BeNiRh2] _chemical_formula_sum '[Be1 Ni1 Rh2]' _cell_volume [47.4913] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.0000 0.0000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001331383
LaCeCdBi
data_[La4Ce4Cd4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8705] _cell_length_b [7.8705] _cell_length_c [7.8705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaCeCdBi] _chemical_formula_sum '[La4 Ce4 Cd4 Bi4]' _cell_volume [487.5415] _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 Ce Ce1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-1214178
CaFe2(PO4)3
data_[Ca4Fe8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4756] _cell_length_b [20.1773] _cell_length_c [9.0599] _cell_angle_alpha [90.0000] _cell_angle_beta [133.8690] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CaFe2(PO4)3] _chemical_formula_sum '[Ca4 Fe8 P12 O48]' _cell_volume [853.4062] _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 0.2911 0.0764 0.9307 1 Fe Fe1 4 0.1513 0.7114 0.5922 1 Fe Fe2 4 0.1794 0.0955 0.2775 1 P P3 4 0.1890 0.6201 0.1064 1 P P4 4 0.3350 0.5521 0.7176 1 P P5 4 0.3558 0.2470 0.9113 1 O O6 4 0.0144 0.5756 0.9183 1 O O7 4 0.1073 0.6080 0.5618 1 O O8 4 0.1080 0.6933 0.0472 1 O O9 4 0.1506 0.2004 0.2360 1 O O10 4 0.1536 0.5010 0.7177 1 O O11 4 0.1658 0.6001 0.2611 1 O O12 4 0.1784 0.1998 0.9228 1 O O13 4 0.4180 0.7144 0.8900 1 O O14 4 0.4357 0.0828 0.5697 1 O O15 4 0.4546 0.5225 0.6344 1 O O16 4 0.4885 0.1085 0.2733 1 O O17 4 0.4943 0.7021 0.6289 1 ]
ALEX_PBE
agm003714283
ThInSe3
data_[Th4In4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3078] _cell_length_b [20.1991] _cell_length_c [7.5049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [ThInSe3] _chemical_formula_sum '[Th4 In4 Se12]' _cell_volume [653.0273] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.3321 0.9983 1 In In1 4 0.0000 0.1482 0.0245 1 Se Se2 4 0.0000 0.0988 0.6728 1 Se Se3 4 0.0000 0.2474 0.3290 1 Se Se4 4 0.0000 0.4137 0.6813 1 ]
ALEX_PBE
agm005768375
CaSm2Pt
data_[Ca4Sm8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [10.3659] _cell_length_b [6.7096] _cell_length_c [7.5182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [CaSm2Pt] _chemical_formula_sum '[Ca4 Sm8 Pt4]' _cell_volume [522.8992] _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 0.1250 0.2377 0.7500 1 Sm Sm1 4 0.1968 0.7500 0.0000 1 Sm Sm2 4 0.4552 0.2500 0.0000 1 Pt Pt3 4 0.3557 0.5448 0.2500 1 ]
OQMD
363137
YSc2Pa
data_[Y4Sc8Pa4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5071] _cell_length_b [7.5071] _cell_length_c [7.5071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YSc2Pa] _chemical_formula_sum '[Y4 Sc8 Pa4]' _cell_volume [423.0756] _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 Sc Sc1 8 0.2500 0.2500 0.2500 1 Pa Pa2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005945696
NpSi3Ru5
data_[Np4Si12Ru20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9178] _cell_length_b [13.2845] _cell_length_c [14.0745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NpSi3Ru5] _chemical_formula_sum '[Np4 Si12 Ru20]' _cell_volume [545.5591] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.3502 0.7500 1 Si Si1 8 0.0000 0.1335 0.0527 1 Si Si2 4 0.0000 0.3568 0.2500 1 Ru Ru3 8 0.0000 0.0296 0.6549 1 Ru Ru4 8 0.0000 0.3063 0.0806 1 Ru Ru5 4 0.0000 0.5000 0.0000 1 ]