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8.78k
ALEX_PBE
agm002736225
WSeI2
data_[W4Se4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1004] _cell_length_b [7.1004] _cell_length_c [7.1004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [WSeI2] _chemical_formula_sum '[W4 Se4 I8]' _cell_volume [357.9734] _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 [ W W0 4 0.0000 0.0000 0.5000 1 Se Se1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
OQMD
442412
YbNpU2
data_[Yb4Np4U8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9272] _cell_length_b [6.9272] _cell_length_c [6.9272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbNpU2] _chemical_formula_sum '[Yb4 Np4 U8]' _cell_volume [332.4090] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Np Np1 4 0.0000 0.0000 0.5000 1 U U2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004282810
MoAs2Se
data_[Mo2As4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1492] _cell_length_b [3.2825] _cell_length_c [4.9361] _cell_angle_alpha [90.0000] _cell_angle_beta [98.2285] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MoAs2Se] _chemical_formula_sum '[Mo2 As4 Se2]' _cell_volume [146.7149] _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 As As1 4 0.2165 0.5000 0.7034 1 Se Se2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004643712
LaSm3(PuS3)2
data_[La2Sm6Pu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9538] _cell_length_b [12.0443] _cell_length_c [6.9757] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4011] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaSm3(PuS3)2] _chemical_formula_sum '[La2 Sm6 Pu4 S12]' _cell_volume [551.0626] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.1644 0.5000 1 Sm Sm2 2 0.0000 0.5000 0.5000 1 Pu Pu3 4 0.0000 0.3329 0.0000 1 S S4 8 0.2452 0.3292 0.7490 1 S S5 4 0.2409 0.5000 0.2487 1 ]
ALEX_PBE
agm005961522
DyPd2F8
data_[Dy2Pd4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6313] _cell_length_b [7.1131] _cell_length_c [4.9915] _cell_angle_alpha [90.0000] _cell_angle_beta [94.9156] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyPd2F8] _chemical_formula_sum '[Dy2 Pd4 F16]' _cell_volume [340.7045] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.1178 0.5000 0.2542 1 F F2 8 0.1128 0.2184 0.2443 1 F F3 4 0.0871 0.5000 0.7457 1 F F4 4 0.1741 0.0000 0.7478 1 ]
ALEX_PBE
agm004226581
CaZrAg2
data_[Ca2Zr2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.1992] _cell_length_b [3.0895] _cell_length_c [5.3035] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5475] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CaZrAg2] _chemical_formula_sum '[Ca2 Zr2 Ag4]' _cell_volume [177.6170] _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 0.4801 0.0000 0.4333 1 Zr Zr1 2 0.2735 0.0000 0.8206 1 Ag Ag2 2 0.0203 0.0000 0.9513 1 Ag Ag3 2 0.2261 0.5000 0.2948 1 ]
ALEX_PBE
agm001402853
CaDyHgRh
data_[Ca4Dy4Hg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1548] _cell_length_b [7.1548] _cell_length_c [7.1548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaDyHgRh] _chemical_formula_sum '[Ca4 Dy4 Hg4 Rh4]' _cell_volume [366.2678] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Dy Dy1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006060268
Np(Pa2Ga)2
data_[Np2Pa8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.5847] _cell_length_b [6.5847] _cell_length_c [7.6330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Np(Pa2Ga)2] _chemical_formula_sum '[Np2 Pa8 Ga4]' _cell_volume [330.9548] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 2 0.0000 0.0000 0.0000 1 Pa Pa1 8 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002808754
SrAlC2
data_[Sr4Al4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.5353] _cell_length_b [4.5353] _cell_length_c [12.6414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [SrAlC2] _chemical_formula_sum '[Sr4 Al4 C8]' _cell_volume [260.0168] _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 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 C C2 8 0.0000 0.2500 0.6250 1 ]
ALEX_PBE
agm003341238
Tb4Nd3Tl2
data_[Tb16Nd12Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9998] _cell_length_b [13.6644] _cell_length_c [6.5939] _cell_angle_alpha [90.0000] _cell_angle_beta [95.4838] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb4Nd3Tl2] _chemical_formula_sum '[Tb16 Nd12 Tl8]' _cell_volume [1165.9505] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1052 0.2129 0.5869 1 Tb Tb1 8 0.1504 0.3248 0.0883 1 Nd Nd2 8 0.1135 0.0662 0.0968 1 Nd Nd3 4 0.0000 0.4685 0.7500 1 Tl Tl4 8 0.2046 0.4238 0.5363 1 ]
ALEX_PBE
agm001319779
YAlIrRh
data_[Y4Al4Ir4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4796] _cell_length_b [6.4796] _cell_length_c [6.4796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YAlIrRh] _chemical_formula_sum '[Y4 Al4 Ir4 Rh4]' _cell_volume [272.0461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001183970
LaErRu4
data_[La4Er4Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6230] _cell_length_b [7.6230] _cell_length_c [7.6230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaErRu4] _chemical_formula_sum '[La4 Er4 Ru16]' _cell_volume [442.9822] _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 Er Er1 4 0.2500 0.2500 0.7500 1 Ru Ru2 16 0.1246 0.1246 0.1246 1 ]
ALEX_PBE
agm002306528
GdSnP
data_[Gd2Sn2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0636] _cell_length_b [4.0636] _cell_length_c [9.0535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [GdSnP] _chemical_formula_sum '[Gd2 Sn2 P2]' _cell_volume [149.5007] _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 [ Gd Gd0 2 0.0000 0.5000 0.3341 1 Sn Sn1 2 0.0000 0.5000 0.9409 1 P P2 2 0.0000 0.5000 0.6458 1 ]
ALEX_PBE
agm005679953
K5(CuO)3
data_[K5Cu3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.9094] _cell_length_b [8.9094] _cell_length_c [3.7496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [K5(CuO)3] _chemical_formula_sum '[K5 Cu3 O3]' _cell_volume [257.7584] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.2481 0.5000 1 K K1 2 0.3333 0.6667 0.5000 1 Cu Cu2 3 0.0000 0.6240 0.0000 1 O O3 3 0.0000 0.6250 0.5000 1 ]
ALEX_PBE
agm001531984
Cd2SeBrN
data_[Cd2Se1Br1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6239] _cell_length_b [5.6239] _cell_length_c [3.7674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2SeBrN] _chemical_formula_sum '[Cd2 Se1 Br1 N1]' _cell_volume [119.1558] _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 [ Cd Cd0 2 0.0000 0.5000 0.0000 1 Se Se1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
OQMD
301574
Ce3Br
data_[Ce6Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9036] _cell_length_b [4.9036] _cell_length_c [10.9791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce3Br] _chemical_formula_sum '[Ce6 Br2]' _cell_volume [263.9946] _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 0.0000 0.5000 0.2500 1 Ce Ce1 2 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005484010
Be5P
data_[Be10P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.3092] _cell_length_b [10.2145] _cell_length_c [3.2729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Be5P] _chemical_formula_sum '[Be10 P2]' _cell_volume [110.6301] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.1776 0.5000 1 Be Be1 4 0.0000 0.3256 0.0000 1 Be Be2 2 0.0000 0.5000 0.5000 1 P P3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002515794
LiV3F
data_[Li1V3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5211] _cell_length_b [4.5211] _cell_length_c [4.5211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiV3F] _chemical_formula_sum '[Li1 V3 F1]' _cell_volume [92.4130] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 V V1 3 0.0000 0.5000 0.5000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002161825
Mn2Hg
data_[Mn8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3978] _cell_length_b [3.8508] _cell_length_c [8.3775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mn2Hg] _chemical_formula_sum '[Mn8 Hg4]' _cell_volume [174.1350] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0602 0.2500 0.1981 1 Mn Mn1 4 0.1051 0.2500 0.9251 1 Hg Hg2 4 0.1159 0.2500 0.6000 1 ]
ALEX_PBE
agm001916097
NpInCuPd
data_[Np4In4Cu4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8009] _cell_length_b [6.8009] _cell_length_c [6.8009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpInCuPd] _chemical_formula_sum '[Np4 In4 Cu4 Pd4]' _cell_volume [314.5579] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.2500 0.2500 0.7500 1 In In1 4 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003185511
CdNi
data_[Cd4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5840] _cell_length_b [2.8186] _cell_length_c [4.5463] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2060] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CdNi] _chemical_formula_sum '[Cd4 Ni4]' _cell_volume [116.6608] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1081 0.0000 0.3231 1 Ni Ni1 4 0.1468 0.5000 0.8508 1 ]
ALEX_PBE
agm003661932
Rb(Np2S3)2
data_[Rb2Np8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [7.5769] _cell_length_b [7.5769] _cell_length_c [9.8037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Rb(Np2S3)2] _chemical_formula_sum '[Rb2 Np8 S12]' _cell_volume [562.8259] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Np Np1 8 0.1828 0.8172 0.4035 1 S S2 8 0.1560 0.1560 0.3053 1 S S3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002268592
ThIn4Cu
data_[Th2In8Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [8.6749] _cell_length_b [4.3746] _cell_length_c [7.6463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [ThIn4Cu] _chemical_formula_sum '[Th2 In8 Cu2]' _cell_volume [290.1662] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.2500 0.0000 0.6384 1 In In1 4 0.0683 0.5000 0.3253 1 In In2 2 0.0000 0.0000 0.0000 1 In In3 2 0.2500 0.5000 0.9548 1 Cu Cu4 2 0.2500 0.0000 0.2338 1 ]
ALEX_PBE
agm005990115
Mo3BrCl7
data_[Mo6Br2Cl14] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.6786] _cell_length_b [6.7386] _cell_length_c [9.1416] _cell_angle_alpha [90.0000] _cell_angle_beta [129.5200] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mo3BrCl7] _chemical_formula_sum '[Mo6 Br2 Cl14]' _cell_volume [554.9607] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0573 0.2922 0.3896 1 Mo Mo1 2 0.3496 0.0000 0.3896 1 Br Br2 2 0.3506 0.0000 0.1136 1 Cl Cl3 4 0.0216 0.2564 0.6199 1 Cl Cl4 4 0.1468 0.2521 0.2052 1 Cl Cl5 2 0.2459 0.0000 0.5726 1 Cl Cl6 2 0.2647 0.5000 0.6205 1 Cl Cl7 2 0.3949 0.5000 0.2055 1 ]
OQMD
390550
PmPr2Nb
data_[Pm4Pr8Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7212] _cell_length_b [7.7212] _cell_length_c [7.7212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmPr2Nb] _chemical_formula_sum '[Pm4 Pr8 Nb4]' _cell_volume [460.3196] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002880760
Hf2SnRh
data_[Hf8Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1654] _cell_length_b [4.1654] _cell_length_c [19.7205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2SnRh] _chemical_formula_sum '[Hf8 Sn4 Rh4]' _cell_volume [342.1565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2495 0.2500 0.1250 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005003069
SmCu2SiPt
data_[Sm2Cu4Si2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9829] _cell_length_b [4.1266] _cell_length_c [10.3993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SmCu2SiPt] _chemical_formula_sum '[Sm2 Cu4 Si2 Pt2]' _cell_volume [170.9232] _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 2 0.0000 0.0000 0.4450 1 Cu Cu1 2 0.0000 0.0000 0.0469 1 Si Si2 2 0.0000 0.0000 0.8233 1 Cu Cu3 2 0.0000 0.5000 0.6998 1 Pt Pt4 2 0.0000 0.5000 0.1971 1 ]
ALEX_PBE
agm006028978
Pm3ThN4
data_[Pm6Th2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2540] _cell_length_b [10.2415] _cell_length_c [3.6346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm3ThN4] _chemical_formula_sum '[Pm6 Th2 N8]' _cell_volume [270.0221] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.5000 1 Pm Pm1 2 0.0000 0.5000 0.0000 1 Th Th2 2 0.0000 0.0000 0.0000 1 N N3 4 0.0000 0.2451 0.0000 1 N N4 4 0.2429 0.0000 0.5000 1 ]
ALEX_PBE
agm005807687
PuHfI6
data_[Pu2Hf2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hf 1.3000 1.5500 0.8500 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4227] _cell_length_b [14.0991] _cell_length_c [7.3791] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9238] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PuHfI6] _chemical_formula_sum '[Pu2 Hf2 I12]' _cell_volume [730.5069] _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 2 0.0000 0.0000 0.0000 1 Hf Hf1 2 0.0000 0.5000 0.5000 1 I I2 8 0.2270 0.3507 0.7328 1 I I3 4 0.2401 0.5000 0.2663 1 ]
OQMD
298094
Dy3Rh
data_[Dy6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3028] _cell_length_b [4.3028] _cell_length_c [10.4942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy3Rh] _chemical_formula_sum '[Dy6 Rh2]' _cell_volume [194.2899] _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 4 0.0000 0.5000 0.2500 1 Dy Dy1 2 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
OQMD
515585
EuPaAu2
data_[Eu4Pa4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pa 1.5000 1.8000 1.0400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2797] _cell_length_b [7.2797] _cell_length_c [7.2797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuPaAu2] _chemical_formula_sum '[Eu4 Pa4 Au8]' _cell_volume [385.7829] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001445601
YBeInSn2
data_[Y1Be1In1Sn2] 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 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8095] _cell_length_b [5.8095] _cell_length_c [5.9961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBeInSn2] _chemical_formula_sum '[Y1 Be1 In1 Sn2]' _cell_volume [202.3700] _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 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.5000 1 Sn Sn3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004389986
TaAlTe2
data_[Ta2Al2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.5279] _cell_length_b [5.3303] _cell_length_c [10.2816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TaAlTe2] _chemical_formula_sum '[Ta2 Al2 Te4]' _cell_volume [193.3452] _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 0.5000 0.0000 1 Al Al1 2 0.0000 0.5000 0.5000 1 Te Te2 4 0.0000 0.0000 0.2169 1 ]
ALEX_PBE
agm001217978
PmNiAs2
data_[Pm1Ni1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4110] _cell_length_b [4.4110] _cell_length_c [3.9457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmNiAs2] _chemical_formula_sum '[Pm1 Ni1 As2]' _cell_volume [76.7712] _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 [ Pm Pm0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003412559
La2CuAg3
data_[La2Cu1Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7839] _cell_length_b [4.7412] _cell_length_c [8.1366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [La2CuAg3] _chemical_formula_sum '[La2 Cu1 Ag3]' _cell_volume [145.9729] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.0000 0.4921 1 La La1 1 0.5000 0.5000 0.0116 1 Cu Cu2 1 0.0000 0.5000 0.3291 1 Ag Ag3 1 0.0000 0.0000 0.1769 1 Ag Ag4 1 0.0000 0.0000 0.8348 1 Ag Ag5 1 0.0000 0.5000 0.6556 1 ]
ALEX_PBE
agm003717899
FeTeO3
data_[Fe8Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5579] _cell_length_b [10.7013] _cell_length_c [5.2917] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1799] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [FeTeO3] _chemical_formula_sum '[Fe8 Te8 O24]' _cell_volume [538.0969] _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 [ Fe Fe0 4 0.0000 0.2645 0.2500 1 Fe Fe1 4 0.0000 0.4222 0.7500 1 Te Te2 8 0.1814 0.1229 0.7073 1 O O3 8 0.0935 0.1343 0.0125 1 O O4 8 0.1257 0.4118 0.1221 1 O O5 8 0.1443 0.2975 0.6075 1 ]
OQMD
905623
LuUCr
data_[Lu4U4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3818] _cell_length_b [6.3818] _cell_length_c [6.3818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuUCr] _chemical_formula_sum '[Lu4 U4 Cr4]' _cell_volume [259.9171] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 U U1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002112474
SrMgB
data_[Sr4Mg4B4] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.3278] _cell_length_b [5.5730] _cell_length_c [12.6354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SrMgB] _chemical_formula_sum '[Sr4 Mg4 B4]' _cell_volume [304.7490] _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 2 0.0000 0.0000 0.8440 1 Sr Sr1 2 0.0000 0.5000 0.0614 1 Mg Mg2 2 0.0000 0.0000 0.3577 1 Mg Mg3 2 0.0000 0.5000 0.6552 1 B B4 4 0.0000 0.3596 0.4755 1 ]
ALEX_PBE
agm001107066
Tb3GdMn
data_[Tb3Gd1Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3162] _cell_length_b [5.3162] _cell_length_c [5.3162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Tb3GdMn] _chemical_formula_sum '[Tb3 Gd1 Mn1]' _cell_volume [150.2495] _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 0.0000 0.0000 0.5000 1 Gd Gd1 1 0.5000 0.5000 0.5000 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005768969
Th2Ga12Pt
data_[Th4Ga24Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.1763] _cell_length_b [6.1763] _cell_length_c [15.4064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Th2Ga12Pt] _chemical_formula_sum '[Th4 Ga24 Pt2]' _cell_volume [587.6978] _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 0.0000 0.5000 0.2456 1 Ga Ga1 8 0.1705 0.3295 0.4293 1 Ga Ga2 8 0.2495 0.2505 0.9102 1 Ga Ga3 4 0.0000 0.0000 0.1855 1 Ga Ga4 4 0.0000 0.0000 0.3441 1 Pt Pt5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004966107
Pu2CuSi6Ir
data_[Pu12Cu6Si36Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8703] _cell_length_b [5.8703] _cell_length_c [36.7190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2CuSi6Ir] _chemical_formula_sum '[Pu12 Cu6 Si36 Ir6]' _cell_volume [1095.8305] _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 [ Pu Pu0 6 0.0000 0.0000 0.1295 1 Pu Pu1 6 0.0000 0.0000 0.2792 1 Si Si2 18 0.0597 0.5299 0.7204 1 Si Si3 18 0.0653 0.5326 0.8709 1 Cu Cu4 3 -0.0000 -0.0000 0.5000 1 Cu Cu5 3 0.0000 0.0000 0.0000 1 Ir Ir6 6 0.0000 0.0000 0.4246 1 ]
ALEX_PBE
agm001412903
DyErLuTh
data_[Dy4Er4Lu4Th4] 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 Lu 1.2700 1.7500 1.0010 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9393] _cell_length_b [7.9393] _cell_length_c [7.9393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyErLuTh] _chemical_formula_sum '[Dy4 Er4 Lu4 Th4]' _cell_volume [500.4245] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.5000 1 Lu Lu2 4 0.0000 0.0000 0.0000 1 Th Th3 4 0.2500 0.2500 0.7500 1 ]
OQMD
768058
CoTcAsOs
data_[Co4Tc4As4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0758] _cell_length_b [6.0758] _cell_length_c [6.0758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoTcAsOs] _chemical_formula_sum '[Co4 Tc4 As4 Os4]' _cell_volume [224.2889] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.2500 0.2500 0.7500 1 As As2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm006107398
Li5TlIn6
data_[Li10Tl2In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4173] _cell_length_b [13.5489] _cell_length_c [8.7361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li5TlIn6] _chemical_formula_sum '[Li10 Tl2 In12]' _cell_volume [522.8541] _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 0.3337 0.5000 1 Li Li1 4 0.0000 0.3359 0.0000 1 Li Li2 2 0.0000 0.0000 0.5000 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 In In4 8 0.0000 0.1702 0.2612 1 In In5 4 0.0000 0.5000 0.2758 1 ]
OQMD
968727
RbNdTh
data_[Rb4Nd4Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2000] _cell_length_b [8.2000] _cell_length_c [8.2000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbNdTh] _chemical_formula_sum '[Rb4 Nd4 Th4]' _cell_volume [551.3777] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Th Th2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005981007
Pr2Pd5Pt
data_[Pr4Pd10Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.9627] _cell_length_b [11.9317] _cell_length_c [4.2268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Pr2Pd5Pt] _chemical_formula_sum '[Pr4 Pd10 Pt2]' _cell_volume [300.7161] _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 0.2491 0.1249 0.5000 1 Pd Pd1 4 0.0013 0.7493 0.0000 1 Pd Pd2 4 0.2481 0.3754 0.5000 1 Pd Pd3 2 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001544403
Mn2AgGeAs
data_[Mn2Ag1Ge1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7326] _cell_length_b [4.7326] _cell_length_c [4.9923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2AgGeAs] _chemical_formula_sum '[Mn2 Ag1 Ge1 As1]' _cell_volume [111.8164] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 As As3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1140358
ZrSn2Pt
data_[Zr4Sn8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0024] _cell_length_b [7.0024] _cell_length_c [7.0024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrSn2Pt] _chemical_formula_sum '[Zr4 Sn8 Pt4]' _cell_volume [343.3542] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001600208
K2MgPdPt
data_[K2Mg1Pd1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0394] _cell_length_b [6.0394] _cell_length_c [4.6491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2MgPdPt] _chemical_formula_sum '[K2 Mg1 Pd1 Pt1]' _cell_volume [169.5710] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002555803
Hf3NiSe
data_[Hf3Ni1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7963] _cell_length_b [4.7963] _cell_length_c [4.7963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Hf3NiSe] _chemical_formula_sum '[Hf3 Ni1 Se1]' _cell_volume [110.3381] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002222722
TmMnAu
data_[Tm3Mn3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.0181] _cell_length_b [7.0181] _cell_length_c [4.3538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TmMnAu] _chemical_formula_sum '[Tm3 Mn3 Au3]' _cell_volume [185.7150] _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 [ Tm Tm0 3 0.0000 0.5836 0.0000 1 Mn Mn1 3 0.0000 0.2374 0.5000 1 Au Au2 2 0.3333 0.6667 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005949477
Sm3Tm3Pu
data_[Sm18Tm18Pu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6768] _cell_length_b [6.6768] _cell_length_c [34.5423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sm3Tm3Pu] _chemical_formula_sum '[Sm18 Tm18 Pu6]' _cell_volume [1333.5758] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 18 0.0037 0.3240 0.2084 1 Tm Tm1 18 0.0007 0.5328 0.2946 1 Pu Pu2 6 0.0000 0.0000 0.2864 1 ]
ALEX_SCAN
agm002539494
BiIN3
data_[Bi1I1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3014] _cell_length_b [4.3014] _cell_length_c [4.3014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BiIN3] _chemical_formula_sum '[Bi1 I1 N3]' _cell_volume [79.5839] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 1 0.0000 0.0000 0.0000 1 I I1 1 0.5000 0.5000 0.5000 1 N N2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004609032
Pm3Pu(ThSe3)2
data_[Pm6Pu2Th4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3249] _cell_length_b [4.1805] _cell_length_c [8.4012] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1635] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Pu(ThSe3)2] _chemical_formula_sum '[Pm6 Pu2 Th4 Se12]' _cell_volume [624.0300] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1675 0.0000 0.8335 1 Pm Pm1 2 0.0000 0.5000 0.5000 1 Pu Pu2 2 0.0000 0.5000 0.0000 1 Th Th3 4 0.1679 0.0000 0.3362 1 Se Se4 4 0.0001 0.0000 0.7537 1 Se Se5 4 0.1649 0.5000 0.5864 1 Se Se6 4 0.1652 0.5000 0.0817 1 ]
ALEX_PBE
agm001488003
La2BMoSe
data_[La2B1Mo1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6477] _cell_length_b [5.6477] _cell_length_c [4.5752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2BMoSe] _chemical_formula_sum '[La2 B1 Mo1 Se1]' _cell_volume [145.9342] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003290888
Al5Ga3
data_[Al10Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.8487] _cell_length_b [8.5194] _cell_length_c [4.0955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Al5Ga3] _chemical_formula_sum '[Al10 Ga6]' _cell_volume [273.8536] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2455 0.0000 0.5000 1 Al Al1 4 0.2500 0.2500 0.0000 1 Al Al2 2 0.0000 0.5000 0.0000 1 Ga Ga3 4 0.0000 0.2603 0.5000 1 Ga Ga4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001461897
HfTcSnOs2
data_[Hf1Tc1Sn1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6503] _cell_length_b [4.6503] _cell_length_c [4.8227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTcSnOs2] _chemical_formula_sum '[Hf1 Tc1 Sn1 Os2]' _cell_volume [104.2909] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Os Os3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004581005
K2Cd2SbO6
data_[K4Cd4Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9216] _cell_length_b [9.7886] _cell_length_c [6.6885] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Cd2SbO6] _chemical_formula_sum '[K4 Cd4 Sb2 O12]' _cell_volume [364.4628] _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 0.1766 0.5000 1 Cd Cd1 4 0.0000 0.3358 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 O O3 8 0.2046 0.1498 0.1846 1 O O4 4 0.2263 0.0000 0.8272 1 ]
ALEX_PBE
agm001357488
CaAcNiAs
data_[Ca4Ac4Ni4As4] 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 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3556] _cell_length_b [7.3556] _cell_length_c [7.3556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaAcNiAs] _chemical_formula_sum '[Ca4 Ac4 Ni4 As4]' _cell_volume [397.9801] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Ac Ac1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 As As3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005017689
Ac2TeHO
data_[Ac4Te2H2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2036] _cell_length_b [4.2036] _cell_length_c [13.5825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ac2TeHO] _chemical_formula_sum '[Ac4 Te2 H2 O2]' _cell_volume [240.0065] _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 0.0000 0.0000 0.3511 1 Te Te1 2 0.0000 0.0000 0.0000 1 H H2 2 0.0000 0.5000 0.7500 1 O O3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004818020
CeY(ScBi2)2
data_[Ce1Y1Sc2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6117] _cell_length_b [4.4159] _cell_length_c [7.6396] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5182] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeY(ScBi2)2] _chemical_formula_sum '[Ce1 Y1 Sc2 Bi4]' _cell_volume [242.0334] _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 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.5000 0.5000 1 Sc Sc2 1 0.5000 0.0000 0.5000 1 Sc Sc3 1 0.5000 0.5000 0.0000 1 Bi Bi4 2 0.2669 0.0000 0.7531 1 Bi Bi5 2 0.2693 0.5000 0.2593 1 ]
ALEX_SCAN
agm002151228
Ta2Ga3
data_[Ta16Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [8.9944] _cell_length_b [13.0728] _cell_length_c [5.2914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Ta2Ga3] _chemical_formula_sum '[Ta16 Ga24]' _cell_volume [622.1736] _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 [ Ta Ta0 16 0.0614 0.1961 0.2665 1 Ga Ga1 16 0.0646 0.1131 0.7847 1 Ga Ga2 8 0.0000 0.0000 0.3805 1 ]
ALEX_PBE
agm005677579
Pu2Pa3Ge4
data_[Pu4Pa6Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7763] _cell_length_b [7.6923] _cell_length_c [7.6517] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7739] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pu2Pa3Ge4] _chemical_formula_sum '[Pu4 Pa6 Ge8]' _cell_volume [415.5812] _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 0.2663 0.6786 0.8043 1 Pa Pa1 4 0.3028 0.1918 0.9455 1 Pa Pa2 2 0.0000 0.0000 0.5000 1 Ge Ge3 4 0.0076 0.1208 0.1188 1 Ge Ge4 4 0.4231 0.5237 0.1926 1 ]
ALEX_PBE
agm005572570
La2Re3O10
data_[La8Re12O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1295] _cell_length_b [5.7505] _cell_length_c [7.6098] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Re3O10] _chemical_formula_sum '[La8 Re12 O40]' _cell_volume [733.6087] _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 0.1140 0.5000 0.2072 1 La La1 4 0.2061 0.5000 0.8424 1 Re Re2 4 0.0000 0.2862 0.5000 1 Re Re3 4 0.0680 0.0000 0.9797 1 Re Re4 4 0.1823 0.0000 0.5230 1 O O5 8 0.1140 0.2638 0.5398 1 O O6 8 0.1489 0.2379 0.9871 1 O O7 4 0.0000 0.2701 0.0000 1 O O8 4 0.0207 0.5000 0.7176 1 O O9 4 0.0210 0.0000 0.6888 1 O O10 4 0.1215 0.0000 0.2513 1 O O11 4 0.2360 0.0000 0.7880 1 O O12 4 0.2500 0.2500 0.5000 1 ]
ALEX_PBE
agm001103632
TbY3Cl
data_[Tb1Y3Cl1] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2983] _cell_length_b [5.2983] _cell_length_c [5.2983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TbY3Cl] _chemical_formula_sum '[Tb1 Y3 Cl1]' _cell_volume [148.7334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.5000 1 Y Y1 3 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002235535
ErCdRh
data_[Er3Cd3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3447] _cell_length_b [7.3447] _cell_length_c [3.8087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ErCdRh] _chemical_formula_sum '[Er3 Cd3 Rh3]' _cell_volume [177.9335] _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 [ Er Er0 3 0.0000 0.4025 0.0000 1 Cd Cd1 3 0.0000 0.7412 0.5000 1 Rh Rh2 2 0.3333 0.6667 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
JARVIS-DFT
JVASP-72353
BeNb2Sn
data_[Be1Nb2Sn1] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9807] _cell_length_b [3.9807] _cell_length_c [4.3146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeNb2Sn] _chemical_formula_sum '[Be1 Nb2 Sn1]' _cell_volume [68.3713] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.5000 1 Nb Nb1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001818019
Hg12Se5Br3
data_[Hg96Se40Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.4713] _cell_length_b [17.4713] _cell_length_c [17.4713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Hg12Se5Br3] _chemical_formula_sum '[Hg96 Se40 Br24]' _cell_volume [5333.0769] _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 [ Hg Hg0 96 0.0540 0.0770 0.6322 1 Se Se1 24 0.0000 0.2500 0.3750 1 Se Se2 16 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.2500 0.1250 1 ]
ALEX_PBE
agm001293576
TiVIrPd
data_[Ti4V4Ir4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2200] _cell_length_b [6.2200] _cell_length_c [6.2200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiVIrPd] _chemical_formula_sum '[Ti4 V4 Ir4 Pd4]' _cell_volume [240.6476] _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 0.2500 0.2500 0.2500 1 V V1 4 0.2500 0.2500 0.7500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005764084
Zn6FeAg
data_[Zn12Fe2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.7079] _cell_length_b [7.4253] _cell_length_c [12.9334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Zn6FeAg] _chemical_formula_sum '[Zn12 Fe2 Ag2]' _cell_volume [260.0479] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.1796 0.9584 1 Zn Zn1 4 0.5000 0.1825 0.6365 1 Zn Zn2 2 0.5000 0.0000 0.3392 1 Zn Zn3 2 0.5000 0.0000 0.8107 1 Fe Fe4 2 0.0000 0.0000 0.5024 1 Ag Ag5 2 0.0000 0.0000 0.1579 1 ]
ALEX_PBE
agm002417953
Be3TcGe
data_[Be3Tc1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0969] _cell_length_b [4.0969] _cell_length_c [4.0969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3TcGe] _chemical_formula_sum '[Be3 Tc1 Ge1]' _cell_volume [68.7640] _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 3 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004688042
Dy3InAg3Se8
data_[Dy9In3Ag9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2342] _cell_length_b [8.2342] _cell_length_c [19.5037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy3InAg3Se8] _chemical_formula_sum '[Dy9 In3 Ag9 Se24]' _cell_volume [1145.2148] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 9 0.0000 0.5000 0.0000 1 In In1 3 -0.0000 -0.0000 0.0000 1 Ag Ag2 9 0.0000 0.5000 0.5000 1 Se Se3 18 0.0096 0.5048 0.7484 1 Se Se4 6 0.0000 0.0000 0.2523 1 ]
ALEX_PBE
agm005682221
Pr5(IrO6)2
data_[Pr10Ir4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8464] _cell_length_b [6.2265] _cell_length_c [7.5836] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0390] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr5(IrO6)2] _chemical_formula_sum '[Pr10 Ir4 O24]' _cell_volume [579.9708] _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 0.1954 0.5000 0.3365 1 Pr Pr1 4 0.1962 0.5000 0.8583 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.2466 0.5000 1 O O4 8 0.1525 0.2479 0.0757 1 O O5 8 0.1623 0.2650 0.5819 1 O O6 4 0.0003 0.0000 0.3348 1 O O7 4 0.0009 0.5000 0.3292 1 ]
ALEX_PBE
agm003424475
Ho2Sc3Cd
data_[Ho4Sc6Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2694] _cell_length_b [16.3157] _cell_length_c [6.1342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ho2Sc3Cd] _chemical_formula_sum '[Ho4 Sc6 Cd2]' _cell_volume [327.2103] _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 0.0000 0.1937 0.6202 1 Sc Sc1 4 0.0000 0.1295 0.1302 1 Sc Sc2 2 0.0000 0.5000 0.9218 1 Cd Cd3 2 0.0000 0.0000 0.8203 1 ]
ALEX_PBE
agm001739182
TePdPtN2
data_[Te1Pd1Pt1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8107] _cell_length_b [3.8107] _cell_length_c [6.6283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TePdPtN2] _chemical_formula_sum '[Te1 Pd1 Pt1 N2]' _cell_volume [96.2515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.0000 0.0000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005697683
CeSnAu11
data_[Ce2Sn2Au22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6132] _cell_length_b [13.1753] _cell_length_c [7.6357] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1561] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeSnAu11] _chemical_formula_sum '[Ce2 Sn2 Au22]' _cell_volume [526.6462] _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 Sn Sn1 2 0.0000 0.5000 0.5000 1 Au Au2 8 0.1012 0.3938 0.2097 1 Au Au3 8 0.1646 0.8235 0.3401 1 Au Au4 4 0.2500 0.2500 0.0000 1 Au Au5 2 0.0000 0.0000 0.5000 1 ]
OQMD
1553823
SmGd(SF)2
data_[Sm1Gd1S2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8062] _cell_length_b [3.8062] _cell_length_c [6.8463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SmGd(SF)2] _chemical_formula_sum '[Sm1 Gd1 S2 F2]' _cell_volume [99.1833] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.2287 1 Gd Gd1 1 0.5000 0.5000 0.7710 1 S S2 1 0.0000 0.0000 0.6451 1 S S3 1 0.5000 0.5000 0.3584 1 F F4 2 0.0000 0.5000 0.9984 1 ]
ALEX_PBE
agm005418640
IrW4
data_[Ir2W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.6357] _cell_length_b [6.6357] _cell_length_c [3.6262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [IrW4] _chemical_formula_sum '[Ir2 W8]' _cell_volume [159.6685] _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 W W1 8 0.1109 0.6987 0.5000 1 ]
ALEX_PBE
agm005885499
Rb3SnSe3
data_[Rb12Sn4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6882] _cell_length_b [14.5655] _cell_length_c [9.1244] _cell_angle_alpha [90.0000] _cell_angle_beta [119.0717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3SnSe3] _chemical_formula_sum '[Rb12 Sn4 Se12]' _cell_volume [1125.3587] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1867 0.0000 1 Rb Rb1 4 0.0000 0.1881 0.5000 1 Rb Rb2 4 0.2013 0.5000 0.5314 1 Sn Sn3 4 0.1261 0.5000 0.9584 1 Se Se4 8 0.0908 0.3585 0.7748 1 Se Se5 4 0.1052 0.0000 0.7707 1 ]
ALEX_PBE
agm003505211
Nb6AsC2
data_[Nb12As2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2809] _cell_length_b [4.4449] _cell_length_c [7.4385] _cell_angle_alpha [90.0000] _cell_angle_beta [119.5354] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nb6AsC2] _chemical_formula_sum '[Nb12 As2 C4]' _cell_volume [295.7464] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0275 0.0000 0.1946 1 Nb Nb1 4 0.1588 0.5000 0.5724 1 Nb Nb2 4 0.1880 0.5000 0.0838 1 As As3 2 0.0000 0.0000 0.5000 1 C C4 4 0.1900 0.0000 0.0887 1 ]
ALEX_PBE
agm003972925
BaRe2Os
data_[Ba1Re2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9565] _cell_length_b [4.9565] _cell_length_c [3.0174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaRe2Os] _chemical_formula_sum '[Ba1 Re2 Os1]' _cell_volume [74.1264] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Re Re1 2 0.0000 0.5000 0.0000 1 Os Os2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001780316
FeSb2HI
data_[Fe1Sb2H1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3289] _cell_length_b [4.3289] _cell_length_c [5.4853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeSb2HI] _chemical_formula_sum '[Fe1 Sb2 H1 I1]' _cell_volume [102.7930] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005499993
Tc3Hg5
data_[Tc6Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.8212] _cell_length_b [9.0327] _cell_length_c [4.2863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tc3Hg5] _chemical_formula_sum '[Tc6 Hg10]' _cell_volume [302.8091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.1970 0.5000 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 Hg Hg2 4 0.0000 0.2291 0.5000 1 Hg Hg3 4 0.2500 0.2500 0.0000 1 Hg Hg4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002336757
Pu3Fe3Ge2Ir
data_[Pu3Fe3Ge2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.5731] _cell_length_b [6.5731] _cell_length_c [4.3720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pu3Fe3Ge2Ir] _chemical_formula_sum '[Pu3 Fe3 Ge2 Ir1]' _cell_volume [163.5853] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 3 0.0000 0.4202 0.0000 1 Fe Fe1 3 0.0000 0.7705 0.5000 1 Ge Ge2 2 0.3333 0.6667 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004668478
Rb3ErCr2O8
data_[Rb3Er1Cr2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0179] _cell_length_b [6.0179] _cell_length_c [7.9683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3ErCr2O8] _chemical_formula_sum '[Rb3 Er1 Cr2 O8]' _cell_volume [249.9106] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.7007 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Er Er2 1 0.0000 0.0000 0.5000 1 Cr Cr3 2 0.3333 0.6667 0.2595 1 O O4 6 0.1757 0.3513 0.3370 1 O O5 2 0.3333 0.6667 0.0501 1 ]
ALEX_PBE
agm003360236
Tb4Nd5Sc2
data_[Tb8Nd10Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4835] _cell_length_b [9.2735] _cell_length_c [22.8959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb4Nd5Sc2] _chemical_formula_sum '[Tb8 Nd10 Sc4]' _cell_volume [739.6297] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0990 1 Tb Tb1 4 0.0000 0.3086 0.5000 1 Nd Nd2 8 0.0000 0.2069 0.3462 1 Nd Nd3 2 0.0000 0.5000 0.0000 1 Sc Sc4 4 0.0000 0.0000 0.2301 1 ]
ALEX_PBE
agm003414764
K2AgI3
data_[K8Ag4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.1431] _cell_length_b [8.7394] _cell_length_c [9.0682] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6564] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K2AgI3] _chemical_formula_sum '[K8 Ag4 I12]' _cell_volume [1048.7986] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1583 0.3160 0.1566 1 Ag Ag1 4 0.0000 0.1004 0.7500 1 I I2 8 0.1660 0.0416 0.4647 1 I I3 4 0.0000 0.4205 0.7500 1 ]
ALEX_SCAN
agm002184202
ScAgHg2
data_[Sc4Ag4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7474] _cell_length_b [6.7474] _cell_length_c [6.7474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScAgHg2] _chemical_formula_sum '[Sc4 Ag4 Hg8]' _cell_volume [307.1938] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005636211
Li3Ni2F7
data_[Li12Ni8F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [18.1053] _cell_length_b [5.1964] _cell_length_c [5.2601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Li3Ni2F7] _chemical_formula_sum '[Li12 Ni8 F28]' _cell_volume [494.8766] _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 8 0.2025 0.2791 0.6963 1 Li Li1 4 0.0000 0.2426 0.7824 1 Ni Ni2 8 0.1048 0.2480 0.2472 1 F F3 8 0.0755 0.4160 0.5780 1 F F4 8 0.1362 0.0821 0.9209 1 F F5 8 0.2078 0.3728 0.3257 1 F F6 4 0.0000 0.1172 0.1615 1 ]
ALEX_PBE
agm005898974
H2PtBr8
data_[H4Pt2Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1061] _cell_length_b [10.1817] _cell_length_c [5.5945] _cell_angle_alpha [90.0000] _cell_angle_beta [97.5009] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [H2PtBr8] _chemical_formula_sum '[H4 Pt2 Br16]' _cell_volume [796.6244] _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 [ H H0 4 0.2236 0.5000 0.7346 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.0551 0.1740 0.2992 1 Br Br3 4 0.1458 0.5000 0.5337 1 Br Br4 4 0.1692 0.0000 0.9025 1 ]
ALEX_PBE
agm004898961
SrLi2TiF8
data_[Sr2Li4Ti2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3363] _cell_length_b [6.4017] _cell_length_c [7.0675] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8970] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrLi2TiF8] _chemical_formula_sum '[Sr2 Li4 Ti2 F16]' _cell_volume [328.7760] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Li Li1 4 0.0386 0.5000 0.2132 1 Ti Ti2 2 0.0000 0.0000 0.5000 1 F F3 8 0.0026 0.2041 0.3009 1 F F4 4 0.1751 0.5000 0.9958 1 F F5 4 0.2455 0.5000 0.4538 1 ]
ALEX_PBE
agm004019282
TlRe2Te
data_[Tl3Re6Te3] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1400] _cell_length_b [3.1400] _cell_length_c [26.1622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlRe2Te] _chemical_formula_sum '[Tl3 Re6 Te3]' _cell_volume [223.3886] _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 [ Tl Tl0 3 -0.0000 -0.0000 0.0000 1 Re Re1 6 0.0000 0.0000 0.2437 1 Te Te2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004315620
SrCrPb2
data_[Sr1Cr1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9815] _cell_length_b [3.9815] _cell_length_c [7.5873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrCrPb2] _chemical_formula_sum '[Sr1 Cr1 Pb2]' _cell_volume [120.2736] _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 0.5094 1 Cr Cr1 1 0.0000 0.0000 0.8140 1 Pb Pb2 1 0.0000 0.0000 0.2157 1 Pb Pb3 1 0.5000 0.5000 0.9609 1 ]
ALEX_PBE
agm003541746
Th3Sb3Te
data_[Th9Sb9Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [10.7914] _cell_length_b [10.7914] _cell_length_c [6.5694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Th3Sb3Te] _chemical_formula_sum '[Th9 Sb9 Te3]' _cell_volume [662.5409] _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 [ Th Th0 9 0.1691 0.3382 0.8781 1 Sb Sb1 9 0.0313 0.5157 0.0629 1 Te Te2 3 0.0000 0.0000 0.9762 1 ]
ALEX_PBE
agm004074752
La2MgW
data_[La6Mg3W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2170] _cell_length_b [3.2170] _cell_length_c [34.8426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2MgW] _chemical_formula_sum '[La6 Mg3 W3]' _cell_volume [312.2774] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.7586 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 W W2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm006107706
Li5InPd6
data_[Li10In2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3380] _cell_length_b [6.0912] _cell_length_c [12.9971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li5InPd6] _chemical_formula_sum '[Li10 In2 Pd12]' _cell_volume [343.4348] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.3299 1 Li Li1 4 0.0000 0.5000 0.3372 1 Li Li2 2 0.0000 0.5000 0.0000 1 In In3 2 0.0000 0.0000 0.0000 1 Pd Pd4 8 0.0000 0.2586 0.1709 1 Pd Pd5 4 0.0000 0.2338 0.5000 1 ]
ALEX_PBE
agm004908954
CsBa2PuBr8
data_[Cs1Ba2Pu1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Pu 1.2800 1.7500 0.9675 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2372] _cell_length_b [10.1129] _cell_length_c [7.3714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2533] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CsBa2PuBr8] _chemical_formula_sum '[Cs1 Ba2 Pu1 Br8]' _cell_volume [539.5024] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Ba Ba1 2 0.0000 0.2478 0.0000 1 Pu Pu2 1 0.5000 0.0000 0.5000 1 Br Br3 4 0.3573 0.2014 0.7367 1 Br Br4 2 0.0946 0.5000 0.2420 1 Br Br5 2 0.1737 0.0000 0.2573 1 ]
ALEX_PBE
agm002267488
UCuGe
data_[U3Cu3Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7288] _cell_length_b [6.7288] _cell_length_c [4.2300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [UCuGe] _chemical_formula_sum '[U3 Cu3 Ge3]' _cell_volume [165.8638] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 3 0.0000 0.5801 0.5000 1 Cu Cu1 2 0.3333 0.6667 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Ge Ge3 3 0.0000 0.2536 0.0000 1 ]
ALEX_PBE
agm002705160
Fe2MoN
data_[Fe8Mo4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6592] _cell_length_b [5.6592] _cell_length_c [5.6592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Fe2MoN] _chemical_formula_sum '[Fe8 Mo4 N4]' _cell_volume [181.2478] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005083549
CaPaBiO6
data_[Ca1Pa1Bi1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.6316] _cell_length_b [5.6316] _cell_length_c [4.8560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CaPaBiO6] _chemical_formula_sum '[Ca1 Pa1 Bi1 O6]' _cell_volume [133.3748] _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 0.6667 0.3333 0.5000 1 Pa Pa1 1 0.3333 0.6667 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 O O3 6 0.0229 0.3311 0.7462 1 ]