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alldb_clean

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759
8.78k
ALEX_PBE
agm002164048
ZrReN3
data_[Zr6Re6N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.4839] _cell_length_b [5.4839] _cell_length_c [13.1035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [ZrReN3] _chemical_formula_sum '[Zr6 Re6 N18]' _cell_volume [341.2739] _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 [ Zr Zr0 6 0.0000 0.0000 0.2500 1 Re Re1 6 0.0000 -0.0000 0.5000 1 N N2 18 0.0000 0.3894 0.7500 1 ]
ALEX_PBE
agm002902557
Zr2VRu
data_[Zr8V4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3163] _cell_length_b [7.3163] _cell_length_c [5.7799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zr2VRu] _chemical_formula_sum '[Zr8 V4 Ru4]' _cell_volume [309.3869] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2283 0.2500 0.1250 1 V V1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004739831
UTc2P2Ir
data_[U2Tc4P4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.9904] _cell_length_b [6.9448] _cell_length_c [6.7844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [UTc2P2Ir] _chemical_formula_sum '[U2 Tc4 P4 Ir2]' _cell_volume [188.0114] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.3919 0.4770 1 Tc Tc1 2 0.0000 0.1811 0.8644 1 Tc Tc2 2 0.5000 0.0889 0.5603 1 P P3 2 0.0000 0.0990 0.1926 1 P P4 2 0.5000 0.3536 0.7845 1 Ir Ir5 2 0.5000 0.3080 0.1667 1 ]
ALEX_PBE
agm001512776
B2MoPPd
data_[B2Mo1P1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9135] _cell_length_b [3.9135] _cell_length_c [5.2600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [B2MoPPd] _chemical_formula_sum '[B2 Mo1 P1 Pd1]' _cell_volume [80.5588] _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 [ B B0 2 0.0000 0.5000 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003581703
LaTb7Y3
data_[La1Tb7Y3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.1008] _cell_length_b [7.1008] _cell_length_c [8.6846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaTb7Y3] _chemical_formula_sum '[La1 Tb7 Y3]' _cell_volume [379.2225] _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 3 0.1678 0.3356 0.1159 1 Tb Tb1 3 0.3359 0.1679 0.4493 1 La La2 1 0.3333 0.6667 0.4420 1 Tb Tb3 1 0.6667 0.3333 0.1211 1 Y Y4 3 0.5009 0.0017 0.7855 1 ]
ALEX_PBE
agm001403379
SmPuMnTc
data_[Sm4Pu4Mn4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8864] _cell_length_b [6.8864] _cell_length_c [6.8864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmPuMnTc] _chemical_formula_sum '[Sm4 Pu4 Mn4 Tc4]' _cell_volume [326.5737] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Mn Mn2 4 0.0000 0.0000 0.0000 1 Tc Tc3 4 0.0000 0.0000 0.5000 1 ]
OQMD
311057
MoBr3
data_[Mo4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1147] _cell_length_b [7.1147] _cell_length_c [7.1147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MoBr3] _chemical_formula_sum '[Mo4 Br12]' _cell_volume [360.1454] _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 [ Mo Mo0 4 0.0000 0.0000 0.0000 1 Br Br1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001914062
LaYBiI
data_[La4Y4Bi4I4] 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 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8745] _cell_length_b [7.8745] _cell_length_c [7.8745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaYBiI] _chemical_formula_sum '[La4 Y4 Bi4 I4]' _cell_volume [488.2822] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 I I3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002720969
InP2Br
data_[In4P8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8653] _cell_length_b [6.8653] _cell_length_c [6.8653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InP2Br] _chemical_formula_sum '[In4 P8 Br4]' _cell_volume [323.5740] _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 0.5000 1 P P1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004361209
ReRuW2
data_[Re3Ru3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7789] _cell_length_b [2.7789] _cell_length_c [27.6676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ReRuW2] _chemical_formula_sum '[Re3 Ru3 W6]' _cell_volume [185.0366] _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 [ Re Re0 3 0.0000 0.0000 0.0000 1 Ru Ru1 3 -0.0000 -0.0000 0.5000 1 W W2 6 0.0000 0.0000 0.7516 1 ]
ALEX_PBE
agm003827160
CaNi2Ru
data_[Ca2Ni4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.5767] _cell_length_b [2.7091] _cell_length_c [4.7745] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7831] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CaNi2Ru] _chemical_formula_sum '[Ca2 Ni4 Ru2]' _cell_volume [118.5949] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.2586 0.0000 0.7933 1 Ni Ni1 2 0.0251 0.0000 0.9938 1 Ni Ni2 2 0.2388 0.5000 0.2955 1 Ru Ru3 2 0.4775 0.0000 0.4173 1 ]
ALEX_PBE
agm002619915
VZn3Cr
data_[V1Zn3Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6918] _cell_length_b [4.6918] _cell_length_c [4.6918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VZn3Cr] _chemical_formula_sum '[V1 Zn3 Cr1]' _cell_volume [103.2800] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.5000 0.5000 0.5000 1 Zn Zn1 3 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005613754
Ti6C2O3
data_[Ti6C2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.1213] _cell_length_b [5.1213] _cell_length_c [5.2227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Ti6C2O3] _chemical_formula_sum '[Ti6 C2 O3]' _cell_volume [118.6289] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 6 0.0000 0.3399 0.7399 1 C C1 2 0.3333 0.6667 0.5000 1 O O2 2 0.3333 0.6667 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004066719
TlCdTe
data_[Tl2Cd2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.0805] _cell_length_b [4.0805] _cell_length_c [11.2605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TlCdTe] _chemical_formula_sum '[Tl2 Cd2 Te2]' _cell_volume [187.4973] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.6709 1 Cd Cd1 2 0.0000 0.0000 0.9659 1 Te Te2 2 0.0000 0.0000 0.3631 1 ]
ALEX_SCAN
agm002251400
Pu2Al3Re
data_[Pu4Al6Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2999] _cell_length_b [5.2999] _cell_length_c [8.9177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Pu2Al3Re] _chemical_formula_sum '[Pu4 Al6 Re2]' _cell_volume [216.9311] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.3333 0.6667 0.0480 1 Al Al1 6 0.1651 0.3302 0.7500 1 Re Re2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002609328
CsTc3Bi
data_[Cs1Tc3Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0234] _cell_length_b [5.0234] _cell_length_c [5.0234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsTc3Bi] _chemical_formula_sum '[Cs1 Tc3 Bi1]' _cell_volume [126.7618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Tc Tc1 3 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003468725
K2SiBr5
data_[K4Si2Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [7.7915] _cell_length_b [7.7915] _cell_length_c [9.4323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [K2SiBr5] _chemical_formula_sum '[K4 Si2 Br10]' _cell_volume [572.6100] _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 0.5000 0.2438 1 Si Si1 2 0.0000 0.0000 0.0179 1 Br Br2 8 0.2298 0.7702 0.9889 1 Br Br3 2 0.0000 0.0000 0.2620 1 ]
ALEX_PBE
agm004154398
HgMoOs2
data_[Hg2Mo2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4636] _cell_length_b [2.8470] _cell_length_c [4.8899] _cell_angle_alpha [90.0000] _cell_angle_beta [100.6807] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [HgMoOs2] _chemical_formula_sum '[Hg2 Mo2 Os4]' _cell_volume [129.4668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0034 0.5000 0.5039 1 Mo Mo1 2 0.2398 0.5000 0.2199 1 Os Os2 2 0.2645 0.0000 0.7748 1 Os Os3 2 0.4924 0.5000 0.0014 1 ]
OQMD
698761
ZnCrNiPb
data_[Zn4Cr4Ni4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3871] _cell_length_b [6.3871] _cell_length_c [6.3871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnCrNiPb] _chemical_formula_sum '[Zn4 Cr4 Ni4 Pb4]' _cell_volume [260.5657] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004941049
CaAc2SbO6
data_[Ca1Ac2Sb1O6] 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 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.6474] _cell_length_b [5.6474] _cell_length_c [5.5018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaAc2SbO6] _chemical_formula_sum '[Ca1 Ac2 Sb1 O6]' _cell_volume [175.4720] _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 0.5639 1 Ac Ac1 2 0.0000 0.5000 0.0083 1 Sb Sb2 1 0.5000 0.5000 0.5839 1 O O3 4 0.2617 0.2617 0.7328 1 O O4 1 0.0000 0.0000 0.1560 1 O O5 1 0.5000 0.5000 0.1949 1 ]
OQMD
1589805
AlF2
data_[Al8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.3423] _cell_length_b [6.3423] _cell_length_c [6.3423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [AlF2] _chemical_formula_sum '[Al8 F16]' _cell_volume [255.1178] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.0000 0.0000 0.5000 1 F F1 16 0.1250 0.1250 0.1250 1 ]
ALEX_PBE
agm004350588
Mg2Ru
data_[Mg4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8170] _cell_length_b [4.1993] _cell_length_c [8.4699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg2Ru] _chemical_formula_sum '[Mg4 Ru2]' _cell_volume [100.1946] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.3399 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002788405
AlCdOs2
data_[Al4Cd4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0506] _cell_length_b [4.0506] _cell_length_c [18.4104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlCdOs2] _chemical_formula_sum '[Al4 Cd4 Os8]' _cell_volume [302.0667] _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 0.0000 0.5000 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.1526 0.2500 0.6250 1 ]
ALEX_PBE
agm002792883
ReB2Br
data_[Re4B8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.3358] _cell_length_b [5.3358] _cell_length_c [9.8852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ReB2Br] _chemical_formula_sum '[Re4 B8 Br4]' _cell_volume [281.4376] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.0000 0.0000 0.0000 1 B B1 8 0.1726 0.2500 0.1250 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004135795
TaPPt2
data_[Ta2P2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6385] _cell_length_b [4.5452] _cell_length_c [7.6004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TaPPt2] _chemical_formula_sum '[Ta2 P2 Pt4]' _cell_volume [125.6937] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.4612 1 P P1 2 0.0000 0.5000 0.7342 1 Pt Pt2 2 0.0000 0.0000 0.0420 1 Pt Pt3 2 0.0000 0.5000 0.2625 1 ]
ALEX_SCAN
agm004431926
Ta2HgAu
data_[Ta4Hg2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0481] _cell_length_b [4.0481] _cell_length_c [8.6864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ta2HgAu] _chemical_formula_sum '[Ta4 Hg2 Au2]' _cell_volume [142.3461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.5000 1 Ta Ta1 2 0.0000 0.5000 0.7500 1 Hg Hg2 2 0.0000 0.5000 0.2500 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005761784
PrHoB12
data_[Pr1Ho1B12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1179] _cell_length_b [4.1179] _cell_length_c [8.2375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrHoB12] _chemical_formula_sum '[Pr1 Ho1 B12]' _cell_volume [139.6822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5000 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 B B2 8 0.1993 0.5000 0.2475 1 B B3 2 0.5000 0.5000 0.0986 1 B B4 2 0.5000 0.5000 0.3994 1 ]
ALEX_PBE
agm005861349
Nd3SbTe
data_[Nd12Sb4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4433] _cell_length_b [4.4535] _cell_length_c [17.1087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Nd3SbTe] _chemical_formula_sum '[Nd12 Sb4 Te4]' _cell_volume [643.3279] _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 0.0126 0.7500 0.1095 1 Nd Nd1 4 0.1356 0.7500 0.5636 1 Nd Nd2 4 0.1621 0.2500 0.2759 1 Sb Sb3 4 0.1193 0.2500 0.7017 1 Te Te4 4 0.2307 0.7500 0.9517 1 ]
ALEX_PBE
agm002423541
YBe3Si
data_[Y1Be3Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2243] _cell_length_b [4.2243] _cell_length_c [4.2243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YBe3Si] _chemical_formula_sum '[Y1 Be3 Si1]' _cell_volume [75.3837] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Be Be1 3 0.0000 0.5000 0.5000 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002361579
EuY(BO3)2
data_[Eu3Y3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0092] _cell_length_b [5.0092] _cell_length_c [16.8589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [EuY(BO3)2] _chemical_formula_sum '[Eu3 Y3 B6 O18]' _cell_volume [366.3516] _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 [ Eu Eu0 3 0.0000 0.0000 0.0000 1 Y Y1 3 -0.0000 0.0000 0.5000 1 B B2 6 0.0000 0.0000 0.2478 1 O O3 18 0.0106 0.7296 0.2481 1 ]
ALEX_PBE
agm005142077
Ce2TmZn2Rh5
data_[Ce4Tm2Zn4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8939] _cell_length_b [9.8939] _cell_length_c [3.7003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ce2TmZn2Rh5] _chemical_formula_sum '[Ce4 Tm2 Zn4 Rh10]' _cell_volume [362.2216] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1745 0.3255 0.0000 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.1210 0.6210 0.0000 1 Rh Rh3 8 0.0769 0.7908 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005627102
Nd2PuHg6
data_[Nd2Pu1Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.8189] _cell_length_b [8.8189] _cell_length_c [3.3737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Nd2PuHg6] _chemical_formula_sum '[Nd2 Pu1 Hg6]' _cell_volume [227.2340] _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 0.3333 0.6667 0.0000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Hg Hg2 6 0.0000 0.3329 0.5000 1 ]
ALEX_PBE
agm005416631
Co4C
data_[Co4C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.6380] _cell_length_b [2.6380] _cell_length_c [8.7964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Co4C] _chemical_formula_sum '[Co4 C1]' _cell_volume [53.0128] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.3333 0.6667 0.6065 1 Co Co1 2 0.3333 0.6667 0.8742 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005699259
PaAl11Ag
data_[Pa2Al22Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4104] _cell_length_b [12.7086] _cell_length_c [7.0706] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5846] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PaAl11Ag] _chemical_formula_sum '[Pa2 Al22 Ag2]' _cell_volume [455.1265] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.1060 0.3933 0.2118 1 Al Al2 8 0.1588 0.8206 0.3497 1 Al Al3 4 0.2500 0.2500 0.0000 1 Al Al4 2 0.0000 0.0000 0.5000 1 Ag Ag5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005098830
CeTcH6Pd
data_[Ce1Tc1H6Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6636] _cell_length_b [4.6636] _cell_length_c [4.4531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeTcH6Pd] _chemical_formula_sum '[Ce1 Tc1 H6 Pd1]' _cell_volume [83.8741] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.3333 0.6667 0.0000 1 Tc Tc1 1 0.6667 0.3333 0.5000 1 H H2 6 0.3597 0.1798 0.2184 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003720777
Li3AcSi
data_[Li12Ac4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3415] _cell_length_b [4.5088] _cell_length_c [10.7341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Li3AcSi] _chemical_formula_sum '[Li12 Ac4 Si4]' _cell_volume [452.1139] _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 0.0397 0.2500 0.9093 1 Li Li1 4 0.1055 0.7500 0.7143 1 Li Li2 4 0.1266 0.7500 0.2696 1 Ac Ac3 4 0.2106 0.2500 0.4868 1 Si Si4 4 0.1215 0.2500 0.1469 1 ]
ALEX_PBE
agm002242257
TbSiPd
data_[Tb2Si2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2101] _cell_length_b [4.2101] _cell_length_c [6.6978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TbSiPd] _chemical_formula_sum '[Tb2 Si2 Pd2]' _cell_volume [118.7188] _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 0.5000 0.6710 1 Si Si1 2 0.0000 0.5000 0.2167 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002839431
V2HBr
data_[V8H4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.6523] _cell_length_b [4.6523] _cell_length_c [10.1231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [V2HBr] _chemical_formula_sum '[V8 H4 Br4]' _cell_volume [219.1083] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.0858 0.2500 0.6250 1 H H1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003469250
Nd5Mg2Ru
data_[Nd10Mg4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [7.8419] _cell_length_b [7.8419] _cell_length_c [8.0422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Nd5Mg2Ru] _chemical_formula_sum '[Nd10 Mg4 Ru2]' _cell_volume [494.5628] _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 8 0.2460 0.2460 0.9926 1 Nd Nd1 2 0.0000 0.0000 0.7457 1 Mg Mg2 4 0.0000 0.5000 0.2366 1 Ru Ru3 2 0.0000 0.0000 0.0902 1 ]
ALEX_PBE
agm001346200
ErHfCoCu
data_[Er4Hf4Co4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5478] _cell_length_b [6.5478] _cell_length_c [6.5478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErHfCoCu] _chemical_formula_sum '[Er4 Hf4 Co4 Cu4]' _cell_volume [280.7345] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.7500 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Cu Cu3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001231316
YTmPd2
data_[Y1Tm1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9780] _cell_length_b [4.9780] _cell_length_c [3.4278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YTmPd2] _chemical_formula_sum '[Y1 Tm1 Pd2]' _cell_volume [84.9447] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Tm Tm1 1 0.5000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006067243
Cr4PtRh3
data_[Cr8Pt2Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [8.6085] _cell_length_b [5.3640] _cell_length_c [4.6119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Cr4PtRh3] _chemical_formula_sum '[Cr8 Pt2 Rh6]' _cell_volume [212.9576] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.2549 0.5000 1 Cr Cr1 4 0.2500 0.2549 0.1684 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 Rh Rh4 2 0.2500 0.0000 0.6477 1 Rh Rh5 2 0.2500 0.5000 0.6503 1 ]
ALEX_PBE
agm003554233
Ba4Zn3Ga
data_[Ba4Zn3Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.6594] _cell_length_b [5.3363] _cell_length_c [11.4181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ba4Zn3Ga] _chemical_formula_sum '[Ba4 Zn3 Ga1]' _cell_volume [283.9015] _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 0.0000 0.0000 0.3500 1 Ba Ba1 1 0.0000 0.5000 0.8525 1 Ba Ba2 1 0.5000 0.0000 0.6506 1 Ba Ba3 1 0.5000 0.5000 0.1480 1 Zn Zn4 1 0.0000 0.0000 0.0447 1 Zn Zn5 1 0.0000 0.5000 0.5455 1 Zn Zn6 1 0.5000 0.5000 0.4540 1 Ga Ga7 1 0.5000 0.0000 0.9547 1 ]
MP
mp-623006
UGa5Ir
data_[U1Ga5Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3483] _cell_length_b [4.3483] _cell_length_c [6.7458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [UGa5Ir] _chemical_formula_sum '[U1 Ga5 Ir1]' _cell_volume [127.5444] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.2970 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003682747
PrDy5Tl8
data_[Pr2Dy10Tl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.2529] _cell_length_b [9.2529] _cell_length_c [9.4680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [PrDy5Tl8] _chemical_formula_sum '[Pr2 Dy10 Tl16]' _cell_volume [810.6184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.2500 1 Dy Dy1 8 0.1319 0.2397 0.6137 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Tl Tl3 8 0.0788 0.3351 0.9412 1 Tl Tl4 8 0.0885 0.1614 0.2886 1 ]
ALEX_PBE
agm005487206
Sc4As3
data_[Sc8As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7431] _cell_length_b [3.7431] _cell_length_c [21.5955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc4As3] _chemical_formula_sum '[Sc8 As6]' _cell_volume [302.5704] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.1909 1 Sc Sc1 4 0.0000 0.0000 0.4350 1 As As2 4 0.0000 0.0000 0.3160 1 As As3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001559473
NaSrBe2Te
data_[Na1Sr1Be2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0494] _cell_length_b [5.0494] _cell_length_c [5.5221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSrBe2Te] _chemical_formula_sum '[Na1 Sr1 Be2 Te1]' _cell_volume [140.7963] _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 0.5000 1 Sr Sr1 1 0.5000 0.5000 0.5000 1 Be Be2 2 0.0000 0.5000 0.0000 1 Te Te3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004860138
Pr4GaPS2
data_[Pr4Ga1P1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3078] _cell_length_b [4.1420] _cell_length_c [7.3109] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr4GaPS2] _chemical_formula_sum '[Pr4 Ga1 P1 S2]' _cell_volume [209.2802] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.2437 0.0000 0.7418 1 Pr Pr1 2 0.2526 0.5000 0.2559 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 P P3 1 0.5000 0.0000 0.5000 1 S S4 1 0.0000 0.0000 0.0000 1 S S5 1 0.0000 0.5000 0.5000 1 ]
OQMD
1207118
Ir(PtAu)2
data_[Ir2Pt4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7298] _cell_length_b [3.7298] _cell_length_c [12.6376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ir(PtAu)2] _chemical_formula_sum '[Ir2 Pt4 Au4]' _cell_volume [175.8077] _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 [ Ir Ir0 2 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.4042 1 Au Au2 4 0.0000 0.5000 0.2500 1 ]
ALEX_SCAN
agm002182322
TlGaS3
data_[Tl4Ga4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.7930] _cell_length_b [19.4907] _cell_length_c [6.2606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [TlGaS3] _chemical_formula_sum '[Tl4 Ga4 S12]' _cell_volume [462.8358] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.3353 0.0078 1 Ga Ga1 4 0.0000 0.1137 0.0583 1 S S2 4 0.0000 0.0979 0.7031 1 S S3 4 0.0000 0.2178 0.2363 1 S S4 4 0.0000 0.4373 0.7004 1 ]
ALEX_PBE
agm003324034
Nd7(NiAu)2
data_[Nd14Ni4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.8203] _cell_length_b [11.4276] _cell_length_c [7.0735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd7(NiAu)2] _chemical_formula_sum '[Nd14 Ni4 Au4]' _cell_volume [632.1369] _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 8 0.2500 0.2500 0.2435 1 Nd Nd1 4 0.0000 0.5000 0.2531 1 Nd Nd2 2 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.0000 0.3011 0.5000 1 Au Au4 4 0.1804 0.0000 0.0000 1 ]
ALEX_PBE
agm005401250
Ba(BiRh)3
data_[Ba2Bi6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.4808] _cell_length_b [7.4808] _cell_length_c [7.4808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Ba(BiRh)3] _chemical_formula_sum '[Ba2 Bi6 Rh6]' _cell_volume [418.6378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Bi Bi1 6 0.0000 0.5000 0.2500 1 Rh Rh2 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm004348072
LaTc2Br
data_[La3Tc6Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3309] _cell_length_b [3.3309] _cell_length_c [24.7187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTc2Br] _chemical_formula_sum '[La3 Tc6 Br3]' _cell_volume [237.5037] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.5000 1 Tc Tc1 6 0.0000 0.0000 0.2489 1 Br Br2 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm005505500
In3C2
data_[In24C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [11.0860] _cell_length_b [14.2342] _cell_length_c [5.2891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [In3C2] _chemical_formula_sum '[In24 C16]' _cell_volume [834.6125] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 16 0.0833 0.3027 0.9817 1 In In1 8 0.0000 0.0000 0.1951 1 C C2 16 0.0971 0.1979 0.6707 1 ]
OQMD
1103689
TiNi
data_[Ti4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8979] _cell_length_b [4.8979] _cell_length_c [4.8979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiNi] _chemical_formula_sum '[Ti4 Ni4]' _cell_volume [117.5001] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005142182
Sm5Hg2Ir2Au
data_[Sm10Hg4Ir4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.8308] _cell_length_b [11.8308] _cell_length_c [3.7690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm5Hg2Ir2Au] _chemical_formula_sum '[Sm10 Hg4 Ir4 Au2]' _cell_volume [527.5455] _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 8 0.0867 0.8023 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Hg Hg2 4 0.1707 0.3293 0.0000 1 Ir Ir3 4 0.1327 0.6327 0.0000 1 Au Au4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002809675
AgCF2
data_[Ag4C4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.4814] _cell_length_b [3.4814] _cell_length_c [14.4542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AgCF2] _chemical_formula_sum '[Ag4 C4 F8]' _cell_volume [175.1914] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1 C C1 4 0.0000 0.0000 0.0000 1 F F2 8 0.2309 0.2500 0.1250 1 ]
ALEX_PBE
agm004519679
Sr2MgSb3Pt4
data_[Sr2Mg1Sb3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6585] _cell_length_b [4.6585] _cell_length_c [10.6952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2MgSb3Pt4] _chemical_formula_sum '[Sr2 Mg1 Sb3 Pt4]' _cell_volume [232.1024] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.2582 1 Mg Mg1 1 0.5000 0.5000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.6279 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.8745 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002815884
Mn2PtCl
data_[Mn8Pt4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1175] _cell_length_b [5.1175] _cell_length_c [10.6249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mn2PtCl] _chemical_formula_sum '[Mn8 Pt4 Cl4]' _cell_volume [278.2577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.2147 0.2500 0.6250 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005988655
Sr3TlSb3
data_[Sr24Tl8Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [21.0211] _cell_length_b [7.1949] _cell_length_c [13.7617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sr3TlSb3] _chemical_formula_sum '[Sr24 Tl8 Sb24]' _cell_volume [2081.3826] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 16 0.1771 0.1984 0.6269 1 Sr Sr1 8 0.0000 0.1913 0.3601 1 Tl Tl2 8 0.0900 0.0000 0.0000 1 Sb Sb3 16 0.1640 0.2357 0.8697 1 Sb Sb4 8 0.0000 0.2249 0.1177 1 ]
OQMD
497972
CsUPb2
data_[Cs4U4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3154] _cell_length_b [8.3154] _cell_length_c [8.3154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsUPb2] _chemical_formula_sum '[Cs4 U4 Pb8]' _cell_volume [574.9798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 U U1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003338438
Ac3(CdAg2)2
data_[Ac6Cd4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7681] _cell_length_b [4.9325] _cell_length_c [9.4956] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5598] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3(CdAg2)2] _chemical_formula_sum '[Ac6 Cd4 Ag8]' _cell_volume [505.2358] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1546 0.5000 0.1797 1 Ac Ac1 2 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.1326 0.5000 0.7978 1 Ag Ag3 4 0.0715 0.0000 0.9047 1 Ag Ag4 4 0.2219 0.5000 0.5565 1 ]
ALEX_PBE
agm001705209
PdSeI2N
data_[Pd1Se1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7132] _cell_length_b [5.7132] _cell_length_c [3.7419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PdSeI2N] _chemical_formula_sum '[Pd1 Se1 I2 N1]' _cell_volume [122.1357] _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 [ Pd Pd0 1 0.0000 0.0000 0.0000 1 Se Se1 1 0.5000 0.5000 0.5000 1 I I2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001071394
Bi(IrI2)2
data_[Bi2Ir4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.0857] _cell_length_b [6.0857] _cell_length_c [13.8284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Bi(IrI2)2] _chemical_formula_sum '[Bi2 Ir4 I8]' _cell_volume [512.1388] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 2 0.0000 0.0000 0.0000 1 Ir Ir1 4 0.0000 0.0000 0.4159 1 I I2 4 0.0000 0.0000 0.2243 1 I I3 4 0.0000 0.5000 0.0000 1 ]
OQMD
1670494
TbHo2Al3CuGe2
data_[Tb2Ho4Al6Cu2Ge4] 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 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1752] _cell_length_b [12.1186] _cell_length_c [6.9903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbHo2Al3CuGe2] _chemical_formula_sum '[Tb2 Ho4 Al6 Cu2 Ge4]' _cell_volume [353.6916] _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 0.4033 1 Ho Ho1 4 0.0000 0.2015 0.7988 1 Al Al2 4 0.5000 0.1163 0.1157 1 Al Al3 2 0.5000 0.0000 0.7682 1 Cu Cu4 2 0.0000 0.0000 0.9986 1 Ge Ge5 4 0.5000 0.1675 0.5005 1 ]
ALEX_PBE
agm003512558
CsU2Se7
data_[Cs2U4Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.4465] _cell_length_b [13.5737] _cell_length_c [5.4390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CsU2Se7] _chemical_formula_sum '[Cs2 U4 Se14]' _cell_volume [623.5872] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 U U1 4 0.0000 0.2967 0.5000 1 Se Se2 8 0.1966 0.1305 0.5000 1 Se Se3 4 0.0000 0.2940 0.0000 1 Se Se4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001361398
LiCaDyGa
data_[Li4Ca4Dy4Ga4] 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 Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3206] _cell_length_b [7.3206] _cell_length_c [7.3206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCaDyGa] _chemical_formula_sum '[Li4 Ca4 Dy4 Ga4]' _cell_volume [392.3140] _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 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.0000 0.0000 0.5000 1 Dy Dy2 4 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004380760
Be2HgIr
data_[Be2Hg1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1462] _cell_length_b [4.1462] _cell_length_c [2.9507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2HgIr] _chemical_formula_sum '[Be2 Hg1 Ir1]' _cell_volume [50.7241] _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 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]
OQMD
1511252
CePr2Cu2(Si2Au)2
data_[Ce2Pr4Cu4Si8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2029] _cell_length_b [4.2928] _cell_length_c [24.6000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CePr2Cu2(Si2Au)2] _chemical_formula_sum '[Ce2 Pr4 Cu4 Si8 Au4]' _cell_volume [443.8322] _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 Pr Pr1 4 0.0000 0.5000 0.3549 1 Si Si2 4 0.0000 0.0000 0.4509 1 Cu Cu3 4 0.0000 0.5000 0.0936 1 Si Si4 4 0.0000 0.5000 0.1882 1 Au Au5 4 0.0000 0.0000 0.2499 1 ]
ALEX_PBE
agm004357378
KLiBr2
data_[K2Li2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2649] _cell_length_b [4.2649] _cell_length_c [15.7776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [KLiBr2] _chemical_formula_sum '[K2 Li2 Br4]' _cell_volume [286.9821] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.2500 1 Li Li1 2 0.0000 0.0000 0.0000 1 Br Br2 2 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm003330461
Pa3As3Ru2
data_[Pa12As12Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1602] _cell_length_b [10.5571] _cell_length_c [14.5032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pa3As3Ru2] _chemical_formula_sum '[Pa12 As12 Ru8]' _cell_volume [636.9791] _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 [ Pa Pa0 8 0.0000 0.4216 0.6067 1 Pa Pa1 4 0.0000 0.1512 0.7500 1 As As2 8 0.0000 0.1233 0.5433 1 As As3 4 0.0000 0.1297 0.2500 1 Ru Ru4 8 0.0000 0.2796 0.1111 1 ]
ALEX_PBE
agm002803317
BeNb2Mo
data_[Be4Nb8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1571] _cell_length_b [7.1571] _cell_length_c [5.0468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BeNb2Mo] _chemical_formula_sum '[Be4 Nb8 Mo4]' _cell_volume [258.5218] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Nb Nb1 8 0.2154 0.2500 0.6250 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004603830
Ho6AlSe3S2
data_[Ho12Al2Se6S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.7530] _cell_length_b [3.9275] _cell_length_c [8.2564] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4917] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho6AlSe3S2] _chemical_formula_sum '[Ho12 Al2 Se6 S4]' _cell_volume [557.3622] _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 0.0042 0.0000 0.2529 1 Ho Ho1 4 0.1650 0.5000 0.0943 1 Ho Ho2 4 0.1708 0.5000 0.5702 1 Al Al3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.1678 0.0000 0.8286 1 Se Se5 2 0.0000 0.5000 0.5000 1 S S6 4 0.1694 0.0000 0.3364 1 ]
ALEX_SCAN
agm002199250
Th2PbAu2
data_[Th4Pb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8313] _cell_length_b [7.8313] _cell_length_c [4.1153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Th2PbAu2] _chemical_formula_sum '[Th4 Pb2 Au4]' _cell_volume [252.3925] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.1735 0.6735 0.5000 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1257 0.3743 0.0000 1 ]
ALEX_PBE
agm005839792
Ag(NCl)2
data_[Ag2N4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7152] _cell_length_b [3.6450] _cell_length_c [11.0600] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2810] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag(NCl)2] _chemical_formula_sum '[Ag2 N4 Cl4]' _cell_volume [293.5806] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.0000 0.0000 1 N N1 4 0.0357 0.0000 0.4637 1 Cl Cl2 4 0.1794 0.5000 0.1369 1 ]
OQMD
500357
Be2VCr
data_[Be8V4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5354] _cell_length_b [5.5354] _cell_length_c [5.5354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2VCr] _chemical_formula_sum '[Be8 V4 Cr4]' _cell_volume [169.6129] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.0000 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003800308
MgZrZn2
data_[Mg4Zr4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5725] _cell_length_b [6.5725] _cell_length_c [6.5725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgZrZn2] _chemical_formula_sum '[Mg4 Zr4 Zn8]' _cell_volume [283.9150] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Zn Zn3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004322333
MoOs2W
data_[Mo2Os4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5912] _cell_length_b [7.7598] _cell_length_c [2.8014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MoOs2W] _chemical_formula_sum '[Mo2 Os4 W2]' _cell_volume [121.5419] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 2 0.0000 0.0000 0.5000 1 Os Os1 4 0.2500 0.2500 0.0000 1 W W2 2 0.0000 0.5000 0.5000 1 ]
MP
mp-1213371
Cu2As2PbO10
data_[Cu4As4Pb2O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3306] _cell_length_b [6.1194] _cell_length_c [8.1647] _cell_angle_alpha [90.0000] _cell_angle_beta [119.0793] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu2As2PbO10] _chemical_formula_sum '[Cu4 As4 Pb2 O20]' _cell_volume [407.4200] _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 As As1 4 0.0763 0.5000 0.7797 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0462 0.2653 0.2703 1 O O4 4 0.1784 0.5000 0.6510 1 O O5 4 0.1827 0.0000 0.5616 1 O O6 4 0.2148 0.5000 0.0098 1 ]
ALEX_PBE
agm004172551
LiSi2W
data_[Li1Si2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6401] _cell_length_b [4.5288] _cell_length_c [4.6063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiSi2W] _chemical_formula_sum '[Li1 Si2 W1]' _cell_volume [55.0755] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.0000 0.2004 1 Si Si1 1 0.0000 0.0000 0.7139 1 Si Si2 1 0.0000 0.5000 0.0471 1 W W3 1 0.5000 0.5000 0.5386 1 ]
ALEX_PBE
agm002512233
LiZr3Be
data_[Li1Zr3Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6374] _cell_length_b [4.6374] _cell_length_c [4.6374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiZr3Be] _chemical_formula_sum '[Li1 Zr3 Be1]' _cell_volume [99.7270] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Zr Zr1 3 0.0000 0.5000 0.5000 1 Be Be2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002607639
SrIn3Au
data_[Sr1In3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4222] _cell_length_b [5.4222] _cell_length_c [5.4222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrIn3Au] _chemical_formula_sum '[Sr1 In3 Au1]' _cell_volume [159.4154] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 In In1 3 0.0000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003388874
Li2PrPd2
data_[Li4Pr2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9251] _cell_length_b [3.9251] _cell_length_c [12.6711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2PrPd2] _chemical_formula_sum '[Li4 Pr2 Pd4]' _cell_volume [195.2206] _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 0.5000 0.2500 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.3915 1 ]
ALEX_PBE
agm005834145
CeH7Os2
data_[Ce2H14Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3372] _cell_length_b [9.3796] _cell_length_c [3.3730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CeH7Os2] _chemical_formula_sum '[Ce2 H14 Os4]' _cell_volume [168.8539] _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 H H1 8 0.1782 0.8517 0.5000 1 Os Os2 4 0.0000 0.3161 0.5000 1 H H3 4 0.0000 0.3686 0.0000 1 H H4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003809061
La2InW
data_[La4In2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.8678] _cell_length_b [9.4557] _cell_length_c [3.1922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2InW] _chemical_formula_sum '[La4 In2 W2]' _cell_volume [207.3028] _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 0.2500 0.2500 0.0000 1 In In1 2 0.0000 0.5000 0.5000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
OQMD
1632368
DyErTlC
data_[Dy2Er2Tl2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5974] _cell_length_b [3.5974] _cell_length_c [16.2269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [DyErTlC] _chemical_formula_sum '[Dy2 Er2 Tl2 C2]' _cell_volume [181.8665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.3333 0.6667 0.4166 1 Er Er1 2 0.3333 0.6667 0.0819 1 Tl Tl2 2 0.3333 0.6667 0.7514 1 C C3 1 0.0000 0.0000 0.0000 1 C C4 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003785342
AgWSe2
data_[Ag1W1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9663] _cell_length_b [2.9663] _cell_length_c [9.5677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AgWSe2] _chemical_formula_sum '[Ag1 W1 Se2]' _cell_volume [84.1864] _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 [ Ag Ag0 1 0.0000 0.0000 0.7184 1 W W1 1 0.5000 0.5000 0.4990 1 Se Se2 1 0.0000 0.0000 0.3377 1 Se Se3 1 0.5000 0.5000 0.9449 1 ]
JARVIS-DFT
JVASP-138419
Ca3As
data_[Ca6As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1355] _cell_length_b [5.7391] _cell_length_c [12.2653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca3As] _chemical_formula_sum '[Ca6 As2]' _cell_volume [291.1041] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.1642 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 As As2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005851713
Tb2Y7Pu
data_[Tb2Y7Pu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.2054] _cell_length_b [3.5532] _cell_length_c [14.5330] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1304] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb2Y7Pu] _chemical_formula_sum '[Tb2 Y7 Pu1]' _cell_volume [317.2200] _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 0.3682 0.0000 0.1021 1 Y Y1 2 0.1044 0.0000 0.3014 1 Y Y2 2 0.1338 0.5000 0.8990 1 Y Y3 2 0.3995 0.5000 0.6963 1 Y Y4 1 0.0000 0.5000 0.5000 1 Pu Pu5 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm003522086
Tb2Tm8Sn
data_[Tb4Tm16Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1444] _cell_length_b [5.4592] _cell_length_c [6.3298] _cell_angle_alpha [90.0000] _cell_angle_beta [95.0481] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Tm8Sn] _chemical_formula_sum '[Tb4 Tm16 Sn2]' _cell_volume [658.9846] _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 0.2438 0.0000 0.3344 1 Tm Tm1 4 0.0444 0.0000 0.2672 1 Tm Tm2 4 0.0784 0.5000 0.5978 1 Tm Tm3 4 0.1534 0.0000 0.8052 1 Tm Tm4 4 0.1615 0.5000 0.1242 1 Sn Sn5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005660663
Sr2Zn3Pt4
data_[Sr8Zn12Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.7702] _cell_length_b [15.8093] _cell_length_c [7.5998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sr2Zn3Pt4] _chemical_formula_sum '[Sr8 Zn12 Pt16]' _cell_volume [693.2764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.0000 0.1049 0.4073 1 Zn Zn1 8 0.2500 0.2338 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Pt Pt3 8 0.0000 0.1763 0.0142 1 Pt Pt4 8 0.2500 0.0677 0.7500 1 ]
ALEX_PBE
agm004657216
Pr2Nd(HoTm2)3
data_[Pr4Nd2Ho6Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1647] _cell_length_b [10.6660] _cell_length_c [11.6967] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0758] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Nd(HoTm2)3] _chemical_formula_sum '[Pr4 Nd2 Ho6 Tm12]' _cell_volume [757.2259] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3333 0.0000 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Ho Ho2 4 0.0000 0.1667 0.5000 1 Ho Ho3 2 0.0000 0.5000 0.5000 1 Tm Tm4 8 0.2477 0.3334 0.7455 1 Tm Tm5 4 0.2474 0.0000 0.7455 1 ]
MP
mp-1105510
Mn2CrSbO6
data_[Mn4Cr2Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [P2_1/c] _cell_length_a [5.3065] _cell_length_b [5.4568] _cell_length_c [9.3187] _cell_angle_alpha [90.0000] _cell_angle_beta [124.4385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Mn2CrSbO6] _chemical_formula_sum '[Mn4 Cr2 Sb2 O12]' _cell_volume [222.5477] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2644 0.5524 0.7523 1 Cr Cr1 2 0.5000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 O O3 4 0.1283 0.5569 0.2484 1 O O4 4 0.2536 0.1945 0.0664 1 O O5 4 0.3715 0.6915 0.0615 1 ]
ALEX_PBE
agm002808591
TlRe2C
data_[Tl4Re8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0005] _cell_length_b [5.0005] _cell_length_c [12.1404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlRe2C] _chemical_formula_sum '[Tl4 Re8 C4]' _cell_volume [303.5735] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Re Re1 8 0.0807 0.2500 0.6250 1 C C2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001254973
Tb3Mg5H12
data_[Tb24Mg40H96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.2225] _cell_length_b [12.2225] _cell_length_c [12.2225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Tb3Mg5H12] _chemical_formula_sum '[Tb24 Mg40 H96]' _cell_volume [1825.9266] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 24 0.0000 0.2500 0.1250 1 Mg Mg1 24 0.0000 0.2500 0.3750 1 Mg Mg2 16 0.0000 0.0000 0.0000 1 H H3 96 0.0173 0.5650 0.3470 1 ]
ALEX_PBE
agm004882476
BaTe2RhSe8
data_[Ba1Te2Rh1Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.2751] _cell_length_b [6.2751] _cell_length_c [9.3618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [BaTe2RhSe8] _chemical_formula_sum '[Ba1 Te2 Rh1 Se8]' _cell_volume [319.2446] _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 0.0000 0.0000 0.0000 1 Te Te1 2 0.3333 0.6667 0.7246 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 Se Se3 6 0.1129 0.7583 0.3331 1 Se Se4 2 0.3333 0.6667 0.9889 1 ]
ALEX_PBE
agm003962282
CuPbCl2
data_[Cu1Pb1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2850] _cell_length_b [3.2850] _cell_length_c [8.0061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuPbCl2] _chemical_formula_sum '[Cu1 Pb1 Cl2]' _cell_volume [86.3975] _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 [ Cu Cu0 1 0.5000 0.5000 0.0000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.1952 1 ]
ALEX_PBE
agm001617976
RbTlIn2Ni
data_[Rb1Tl1In2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1646] _cell_length_b [5.1646] _cell_length_c [5.3518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTlIn2Ni] _chemical_formula_sum '[Rb1 Tl1 In2 Ni1]' _cell_volume [142.7480] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004109492
P2PtPb
data_[P8Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6947] _cell_length_b [6.6947] _cell_length_c [6.6947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [P2PtPb] _chemical_formula_sum '[P8 Pt4 Pb4]' _cell_volume [300.0464] _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 [ P P0 4 0.0000 0.0000 0.5000 1 P P1 4 0.2500 0.2500 0.7500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003682952
La5TcN8
data_[La10Tc2N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.4709] _cell_length_b [8.4709] _cell_length_c [7.9463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [La5TcN8] _chemical_formula_sum '[La10 Tc2 N16]' _cell_volume [570.1949] _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 8 0.1903 0.2495 0.6207 1 La La1 2 0.0000 0.5000 0.2500 1 Tc Tc2 2 0.0000 0.0000 0.0000 1 N N3 8 0.0168 0.2744 0.4098 1 N N4 8 0.0282 0.1829 0.8798 1 ]