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8.78k
ALEX_PBE
agm004916498
NaErV2O8
data_[Na1Er1V2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8386] _cell_length_b [5.8386] _cell_length_c [6.8125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NaErV2O8] _chemical_formula_sum '[Na1 Er1 V2 O8]' _cell_volume [201.1190] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Er Er1 1 0.0000 0.0000 0.0000 1 V V2 2 0.3333 0.6667 0.7099 1 O O3 6 0.1691 0.3382 0.7910 1 O O4 2 0.3333 0.6667 0.4595 1 ]
ALEX_PBE
agm004571190
Ac2Ag2RhO6
data_[Ac4Ag4Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2059] _cell_length_b [11.1327] _cell_length_c [6.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0832] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Ag2RhO6] _chemical_formula_sum '[Ac4 Ag4 Rh2 O12]' _cell_volume [431.6174] _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 0.3377 0.5000 1 Ag Ag1 4 0.0000 0.1342 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1122 0.1421 0.3255 1 O O4 4 0.1934 0.5000 0.3441 1 ]
ALEX_PBE
agm004188691
MnCuTe2
data_[Mn2Cu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.9105] _cell_length_b [5.4429] _cell_length_c [7.0003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MnCuTe2] _chemical_formula_sum '[Mn2 Cu2 Te4]' _cell_volume [187.0988] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.5000 0.0000 0.7322 1 Cu Cu1 2 0.0000 0.0000 0.5206 1 Te Te2 2 0.0000 0.0000 0.9029 1 Te Te3 2 0.5000 0.0000 0.3440 1 ]
ALEX_PBE
agm005774524
Ge(S3Br)2
data_[Ge2S12Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1557] _cell_length_b [13.3731] _cell_length_c [4.1859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.8257] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ge(S3Br)2] _chemical_formula_sum '[Ge2 S12 Br4]' _cell_volume [512.4699] _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 [ Ge Ge0 2 0.0000 0.0000 0.0000 1 S S1 8 0.1049 0.3765 0.0920 1 S S2 4 0.1942 0.5000 0.8584 1 Br Br3 4 0.0000 0.1412 0.5000 1 ]
ALEX_PBE
agm005622108
LaPm3Hg2
data_[La2Pm6Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.2518] _cell_length_b [9.6358] _cell_length_c [7.2931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [LaPm3Hg2] _chemical_formula_sum '[La2 Pm6 Hg4]' _cell_volume [369.0699] _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 0.0585 0.0126 1 Pm Pm1 2 0.0000 0.3298 0.6694 1 Pm Pm2 2 0.5000 0.1762 0.3326 1 Pm Pm3 2 0.5000 0.4426 0.9863 1 Hg Hg4 2 0.0000 0.3533 0.2388 1 Hg Hg5 2 0.5000 0.1505 0.7604 1 ]
ALEX_PBE
agm003634414
Ce2PrSn
data_[Ce4Pr2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.5624] _cell_length_b [4.4360] _cell_length_c [11.6985] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5776] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ce2PrSn] _chemical_formula_sum '[Ce4 Pr2 Sn2]' _cell_volume [233.4675] _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 0.1085 0.2500 0.1134 1 Ce Ce1 2 0.4996 0.7500 0.1130 1 Pr Pr2 2 0.2000 0.7500 0.3904 1 Sn Sn3 2 0.3220 0.7500 0.6779 1 ]
ALEX_PBE
agm005156840
LiPm2PuSe5
data_[Li4Pm8Pu4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1475] _cell_length_b [17.2539] _cell_length_c [12.4269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [LiPm2PuSe5] _chemical_formula_sum '[Li4 Pm8 Pu4 Se20]' _cell_volume [889.2799] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.4819 0.4793 1 Pm Pm1 4 0.0000 0.1086 0.6848 1 Pm Pm2 4 0.0000 0.1246 0.2983 1 Pu Pu3 4 0.0000 0.1986 0.0027 1 Se Se4 4 0.0000 0.0465 0.0738 1 Se Se5 4 0.0000 0.2875 0.6629 1 Se Se6 4 0.0000 0.3089 0.3416 1 Se Se7 4 0.0000 0.3656 0.9984 1 Se Se8 4 0.0000 0.4996 0.2822 1 ]
ALEX_SCAN
agm002751090
HfZn2Br
data_[Hf4Zn8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7833] _cell_length_b [6.7833] _cell_length_c [6.7833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfZn2Br] _chemical_formula_sum '[Hf4 Zn8 Br4]' _cell_volume [312.1194] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Zn Zn1 8 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-240082
BeNbSn
data_[Be1Nb1Sn1] 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 [P3m1] _cell_length_a [2.7080] _cell_length_b [2.7080] _cell_length_c [5.9492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BeNbSn] _chemical_formula_sum '[Be1 Nb1 Sn1]' _cell_volume [37.7819] _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 0.0079 1 Nb Nb1 1 0.3333 0.6667 0.3121 1 Sn Sn2 1 0.6667 0.3333 0.6800 1 ]
ALEX_PBE
agm002661707
SrTe2Cl
data_[Sr4Te8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9117] _cell_length_b [7.9117] _cell_length_c [7.9117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrTe2Cl] _chemical_formula_sum '[Sr4 Te8 Cl4]' _cell_volume [495.2269] _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 0.5000 1 Te Te1 8 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004088178
NiAuCl
data_[Ni4Au4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0835] _cell_length_b [6.0835] _cell_length_c [6.0835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NiAuCl] _chemical_formula_sum '[Ni4 Au4 Cl4]' _cell_volume [225.1433] _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 [ Ni Ni0 4 0.2500 0.2500 0.7500 1 Au Au1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm001568081
BeAg2BPb
data_[Be1Ag2B1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3038] _cell_length_b [5.3038] _cell_length_c [4.2782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeAg2BPb] _chemical_formula_sum '[Be1 Ag2 B1 Pb1]' _cell_volume [120.3479] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 B B2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 ]
OQMD
485246
GdZrSb2
data_[Gd4Zr4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3854] _cell_length_b [7.3854] _cell_length_c [7.3854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GdZrSb2] _chemical_formula_sum '[Gd4 Zr4 Sb8]' _cell_volume [402.8384] _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 [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Sb Sb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004677470
Y3SnP2Rh9
data_[Y3Sn1P2Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0642] _cell_length_b [6.0642] _cell_length_c [9.2830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Y3SnP2Rh9] _chemical_formula_sum '[Y3 Sn1 P2 Rh9]' _cell_volume [295.6449] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.3333 0.6667 0.7253 1 Y Y1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 P P3 2 0.3333 0.6667 0.1593 1 Rh Rh4 6 0.1498 0.2996 0.2677 1 Rh Rh5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001343419
LaLuCuIr
data_[La4Lu4Cu4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0062] _cell_length_b [7.0062] _cell_length_c [7.0062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaLuCuIr] _chemical_formula_sum '[La4 Lu4 Cu4 Ir4]' _cell_volume [343.9136] _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 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004993874
Tb2SmYSc
data_[Tb8Sm4Y4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.1780] _cell_length_b [11.3118] _cell_length_c [7.0853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb2SmYSc] _chemical_formula_sum '[Tb8 Sm4 Y4 Sc4]' _cell_volume [655.4463] _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 0.1981 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.2239 0.7500 1 Y Y2 4 0.0000 0.2414 0.2500 1 Sc Sc3 4 0.0000 0.4860 0.7500 1 ]
ALEX_SCAN
agm001735138
Se2N2O
data_[Se2N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4821] _cell_length_b [3.4821] _cell_length_c [5.8744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Se2N2O] _chemical_formula_sum '[Se2 N2 O1]' _cell_volume [71.2280] _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 [ Se Se0 1 0.0000 0.0000 0.0000 1 Se Se1 1 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005567652
Li2Cu2H5
data_[Li6Cu6H15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0320] _cell_length_b [3.0320] _cell_length_c [27.1317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Li2Cu2H5] _chemical_formula_sum '[Li6 Cu6 H15]' _cell_volume [216.0020] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.0991 1 Li Li1 3 0.0000 0.0000 0.9357 1 Cu Cu2 3 0.0000 0.0000 0.5206 1 Cu Cu3 3 0.0000 0.0000 0.6773 1 H H4 3 0.0000 0.0000 0.0122 1 H H5 3 0.0000 0.0000 0.4609 1 H H6 3 0.0000 0.0000 0.6176 1 H H7 3 0.0000 0.0000 0.7349 1 H H8 3 0.0000 0.0000 0.8668 1 ]
ALEX_PBE
agm005893416
Sr2TlHg8
data_[Sr4Tl2Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.5929] _cell_length_b [5.2496] _cell_length_c [7.8946] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1868] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2TlHg8] _chemical_formula_sum '[Sr4 Tl2 Hg16]' _cell_volume [627.2934] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2153 0.0000 0.1789 1 Tl Tl1 2 0.0000 0.5000 0.5000 1 Hg Hg2 4 0.0145 0.0000 0.2113 1 Hg Hg3 4 0.1029 0.5000 0.9352 1 Hg Hg4 4 0.1438 0.0000 0.6534 1 Hg Hg5 4 0.1530 0.5000 0.3638 1 ]
OQMD
1720717
Sm2VTeO6
data_[Sm8V4Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1045] _cell_length_b [8.1045] _cell_length_c [8.1045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sm2VTeO6] _chemical_formula_sum '[Sm8 V4 Te4 O24]' _cell_volume [532.3187] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2564 1 ]
MP
mp-722988
TeP4H26(NO5)4
data_[Te2P8H52N8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8865] _cell_length_b [22.3279] _cell_length_c [7.9498] _cell_angle_alpha [90.0000] _cell_angle_beta [116.2312] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TeP4H26(NO5)4] _chemical_formula_sum '[Te2 P8 H52 N8 O40]' _cell_volume [1096.4763] _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 [ Te Te0 2 0.0000 0.0000 0.0000 1 P P1 4 0.2840 0.6214 0.1367 1 P P2 4 0.4891 0.2135 0.4829 1 H H3 4 0.0456 0.6733 0.6738 1 H H4 4 0.0935 0.6327 0.5177 1 H H5 4 0.1124 0.1833 0.0559 1 H H6 4 0.1256 0.0785 0.6065 1 H H7 4 0.1439 0.7082 0.5365 1 H H8 4 0.1526 0.5359 0.8306 1 H H9 4 0.2259 0.7011 0.2837 1 H H10 4 0.2497 0.0516 0.4805 1 H H11 4 0.2557 0.5637 0.4172 1 H H12 4 0.3407 0.0600 0.0765 1 H H13 4 0.3453 0.2242 0.7453 1 H H14 4 0.3485 0.1140 0.6188 1 H H15 4 0.3708 0.0443 0.7161 1 N N16 4 0.0421 0.6749 0.5436 1 N N17 4 0.2765 0.0716 0.6072 1 O O18 4 0.1440 0.5982 0.9409 1 O O19 4 0.1471 0.6698 0.1821 1 O O20 4 0.1512 0.0048 0.2738 1 O O21 4 0.1896 0.0598 0.9726 1 O O22 4 0.1967 0.5655 0.5141 1 O O23 4 0.2966 0.2495 0.8292 1 O O24 4 0.3008 0.7484 0.9362 1 O O25 4 0.3833 0.5748 0.2908 1 O O26 4 0.4165 0.1876 0.6217 1 O O27 4 0.4923 0.6573 0.1404 1 ]
ALEX_PBE
agm004888336
NpGa(CoO4)2
data_[Np2Ga2Co4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.5242] _cell_length_b [6.5242] _cell_length_c [6.7984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NpGa(CoO4)2] _chemical_formula_sum '[Np2 Ga2 Co4 O16]' _cell_volume [289.3766] _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 0.5000 0.2500 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Co Co2 2 0.0000 0.0000 0.5000 1 Co Co3 2 0.0000 0.5000 0.7500 1 O O4 8 0.0000 0.2057 0.3025 1 O O5 8 0.0000 0.2959 0.9317 1 ]
ALEX_PBE
agm006022823
Y3IrO6
data_[Y18Ir6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.5922] _cell_length_b [9.5922] _cell_length_c [10.6311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Y3IrO6] _chemical_formula_sum '[Y18 Ir6 O36]' _cell_volume [847.1156] _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 [ Y Y0 18 0.0438 0.7780 0.6978 1 Ir Ir1 3 0.0000 0.0000 0.0000 1 Ir Ir2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0294 0.8393 0.3843 1 O O4 18 0.0300 0.8211 0.9034 1 ]
ALEX_PBE
agm001381364
LiThInCo
data_[Li4Th4In4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7285] _cell_length_b [6.7285] _cell_length_c [6.7285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiThInCo] _chemical_formula_sum '[Li4 Th4 In4 Co4]' _cell_volume [304.6223] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.2500 0.2500 0.7500 1 In In2 4 0.2500 0.2500 0.2500 1 Co Co3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001623040
CsNa2SiPt
data_[Cs1Na2Si1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7175] _cell_length_b [5.7175] _cell_length_c [4.6231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsNa2SiPt] _chemical_formula_sum '[Cs1 Na2 Si1 Pt1]' _cell_volume [151.1298] _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 Na Na1 2 0.0000 0.5000 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002676874
TaGa2Sn
data_[Ta4Ga8Sn4] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6687] _cell_length_b [6.6687] _cell_length_c [6.6687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaGa2Sn] _chemical_formula_sum '[Ta4 Ga8 Sn4]' _cell_volume [296.5638] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004985684
Ac2BiRuO6
data_[Ac2Bi1Ru1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Bi 2.0200 1.6000 1.0350 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.9986] _cell_length_b [5.9986] _cell_length_c [4.5242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ac2BiRuO6] _chemical_formula_sum '[Ac2 Bi1 Ru1 O6]' _cell_volume [162.7945] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.0317 1 Bi Bi1 1 0.5000 0.5000 0.5888 1 Ru Ru2 1 0.0000 0.0000 0.6758 1 O O3 4 0.2394 0.2394 0.7118 1 O O4 1 0.0000 0.0000 0.1769 1 O O5 1 0.5000 0.5000 0.0945 1 ]
ALEX_PBE
agm004051257
BaLi2Mn
data_[Ba1Li2Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7544] _cell_length_b [3.7544] _cell_length_c [7.6655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaLi2Mn] _chemical_formula_sum '[Ba1 Li2 Mn1]' _cell_volume [108.0484] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Li Li1 2 0.5000 0.5000 0.1720 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003766940
Nb6GaFe
data_[Nb6Ga1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [5.1418] _cell_length_b [5.1418] _cell_length_c [5.1418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [Nb6GaFe] _chemical_formula_sum '[Nb6 Ga1 Fe1]' _cell_volume [135.9416] _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 [ Nb Nb0 6 0.0000 0.5000 0.2444 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001745634
GaSeIO2
data_[Ga1Se1I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8703] _cell_length_b [3.8703] _cell_length_c [7.4443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaSeIO2] _chemical_formula_sum '[Ga1 Se1 I1 O2]' _cell_volume [111.5068] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.0000 1 Se Se1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005168974
ErSi2Ni5Pt
data_[Er1Si2Ni5Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7183] _cell_length_b [3.7183] _cell_length_c [8.8136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErSi2Ni5Pt] _chemical_formula_sum '[Er1 Si2 Ni5 Pt1]' _cell_volume [121.8519] _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 [ Er Er0 1 0.0000 0.0000 0.5000 1 Si Si1 2 0.5000 0.5000 0.1290 1 Ni Ni2 4 0.0000 0.5000 0.2690 1 Ni Ni3 1 0.5000 0.5000 0.5000 1 Pt Pt4 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003793871
CdSi2Tc
data_[Cd1Si2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2166] _cell_length_b [3.2166] _cell_length_c [6.2620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CdSi2Tc] _chemical_formula_sum '[Cd1 Si2 Tc1]' _cell_volume [64.7893] _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 1 0.0000 0.0000 0.7516 1 Si Si1 1 0.0000 0.0000 0.2761 1 Si Si2 1 0.5000 0.5000 0.0456 1 Tc Tc3 1 0.5000 0.5000 0.4267 1 ]
ALEX_PBE
agm004122162
Fe2PtSe
data_[Fe8Pt4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1700] _cell_length_b [6.1700] _cell_length_c [6.1700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Fe2PtSe] _chemical_formula_sum '[Fe8 Pt4 Se4]' _cell_volume [234.8812] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 Se Se3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003490868
Tb(SmSc3)2
data_[Tb2Sm4Sc12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2961] _cell_length_b [9.7402] _cell_length_c [15.3525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb(SmSc3)2] _chemical_formula_sum '[Tb2 Sm4 Sc12]' _cell_volume [492.8827] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.5000 0.1557 1 Sc Sc2 8 0.0000 0.1671 0.1776 1 Sc Sc3 4 0.0000 0.1902 0.5000 1 ]
ALEX_PBE
agm001369292
GdAlZnPd
data_[Gd4Al4Zn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6802] _cell_length_b [6.6802] _cell_length_c [6.6802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdAlZnPd] _chemical_formula_sum '[Gd4 Al4 Zn4 Pd4]' _cell_volume [298.1099] _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 [ Gd Gd0 4 0.2500 0.2500 0.7500 1 Al Al1 4 0.2500 0.2500 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
OQMD
532696
LuTa2Co
data_[Lu4Ta8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4969] _cell_length_b [6.4969] _cell_length_c [6.4969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuTa2Co] _chemical_formula_sum '[Lu4 Ta8 Co4]' _cell_volume [274.2345] _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 Ta Ta1 8 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]
QE_TB
JQE-453905
FeSbO
data_[Fe1Sb1O1] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [2.6837] _cell_length_b [2.6837] _cell_length_c [5.3313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [FeSbO] _chemical_formula_sum '[Fe1 Sb1 O1]' _cell_volume [33.2531] _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 0.0000 0.0000 0.0837 1 Sb Sb1 1 0.6667 0.3333 0.7165 1 O O2 1 0.3333 0.6667 0.1998 1 ]
ALEX_PBE
agm002521249
MgScTl3
data_[Mg1Sc1Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3428] _cell_length_b [5.3428] _cell_length_c [5.3428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgScTl3] _chemical_formula_sum '[Mg1 Sc1 Tl3]' _cell_volume [152.5167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Tl Tl2 3 0.0000 0.5000 0.5000 1 ]
QE_TB
JQE-242296
BeTcNi4
data_[Be4Tc4Ni16] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4439] _cell_length_b [6.4439] _cell_length_c [6.4439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeTcNi4] _chemical_formula_sum '[Be4 Tc4 Ni16]' _cell_volume [267.5816] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.2500 0.2500 0.2500 1 Ni Ni2 16 0.1259 0.1259 0.6259 1 ]
ALEX_PBE
agm004944024
Ba2MgInPd6
data_[Ba4Mg2In2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9445] _cell_length_b [5.6968] _cell_length_c [8.9868] _cell_angle_alpha [90.0000] _cell_angle_beta [133.7382] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2MgInPd6] _chemical_formula_sum '[Ba4 Mg2 In2 Pd12]' _cell_volume [478.8107] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2487 0.5000 0.2928 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 In In2 2 0.0000 0.5000 0.5000 1 Pd Pd3 8 0.0117 0.2464 0.7629 1 Pd Pd4 4 0.2493 0.0000 0.0825 1 ]
ALEX_PBE
agm006102699
Dy4GeIr3
data_[Dy4Ge1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9153] _cell_length_b [4.2452] _cell_length_c [10.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Dy4GeIr3] _chemical_formula_sum '[Dy4 Ge1 Ir3]' _cell_volume [175.7598] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.6430 1 Dy Dy1 1 0.0000 0.5000 0.3643 1 Dy Dy2 1 0.5000 0.0000 0.1443 1 Dy Dy3 1 0.5000 0.5000 0.8509 1 Ge Ge4 1 0.0000 0.5000 0.0728 1 Ir Ir5 1 0.0000 0.0000 0.9294 1 Ir Ir6 1 0.5000 0.0000 0.4157 1 Ir Ir7 1 0.5000 0.5000 0.5796 1 ]
ALEX_PBE
agm002792656
TcSn2As
data_[Tc4Sn8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1983] _cell_length_b [6.1983] _cell_length_c [12.2620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TcSn2As] _chemical_formula_sum '[Tc4 Sn8 As4]' _cell_volume [471.0925] _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 [ Tc Tc0 4 0.0000 0.0000 0.0000 1 Sn Sn1 8 0.2329 0.2500 0.1250 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005740057
Pm6NdIn2
data_[Pm12Nd2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0717] _cell_length_b [3.8688] _cell_length_c [12.1456] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3856] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6NdIn2] _chemical_formula_sum '[Pm12 Nd2 In4]' _cell_volume [582.8758] _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 0.0122 0.0000 0.3389 1 Pm Pm1 4 0.1872 0.5000 0.8751 1 Pm Pm2 4 0.1908 0.5000 0.5847 1 Nd Nd3 2 0.0000 0.0000 0.0000 1 In In4 4 0.1435 0.5000 0.2101 1 ]
ALEX_PBE
agm004182004
Mg2PIr
data_[Mg2P1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9577] _cell_length_b [2.9577] _cell_length_c [7.4305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2PIr] _chemical_formula_sum '[Mg2 P1 Ir1]' _cell_volume [65.0033] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.2635 1 P P1 1 0.5000 0.5000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
OQMD
439003
NdEr2Cu
data_[Nd4Er8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4047] _cell_length_b [7.4047] _cell_length_c [7.4047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdEr2Cu] _chemical_formula_sum '[Nd4 Er8 Cu4]' _cell_volume [406.0006] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Er Er1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
MP
mp-1228428
Ba4La4Cu4(BO6)3
data_[Ba4La4Cu4B3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [7.7572] _cell_length_b [8.1462] _cell_length_c [7.7547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ba4La4Cu4(BO6)3] _chemical_formula_sum '[Ba4 La4 Cu4 B3 O18]' _cell_volume [490.0324] _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 4 0.2578 0.2533 0.5071 1 La La1 4 0.2475 0.2354 0.9885 1 Cu Cu2 1 0.0000 0.0000 0.7611 1 Cu Cu3 1 0.0000 0.5000 0.7986 1 Cu Cu4 1 0.5000 0.0000 0.7783 1 Cu Cu5 1 0.5000 0.5000 0.7619 1 B B6 1 0.0000 0.0000 0.2679 1 B B7 1 0.0000 0.5000 0.2689 1 B B8 1 0.5000 0.0000 0.2637 1 O O9 2 0.0000 0.2464 0.7865 1 O O10 2 0.0000 0.3498 0.1821 1 O O11 2 0.1557 0.0000 0.1791 1 O O12 2 0.2492 0.5000 0.8485 1 O O13 2 0.2505 0.0000 0.7962 1 O O14 2 0.5000 0.1525 0.1779 1 O O15 2 0.5000 0.2437 0.7909 1 O O16 1 0.0000 0.0000 0.4471 1 O O17 1 0.0000 0.5000 0.4479 1 O O18 1 0.5000 0.0000 0.4426 1 O O19 1 0.5000 0.5000 0.4840 1 ]
ALEX_PBE
agm005124479
Dy2ErI
data_[Dy6Er3I3] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7486] _cell_length_b [3.7486] _cell_length_c [31.0842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Dy2ErI] _chemical_formula_sum '[Dy6 Er3 I3]' _cell_volume [378.2729] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.0000 0.7462 1 Dy Dy1 3 0.0000 0.0000 0.9202 1 Er Er2 3 0.0000 0.0000 0.5003 1 I I3 3 0.0000 0.0000 0.3333 1 ]
ALEX_PBE
agm001555985
TiInRu2N
data_[Ti1In1Ru2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1598] _cell_length_b [4.1598] _cell_length_c [4.0440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiInRu2N] _chemical_formula_sum '[Ti1 In1 Ru2 N1]' _cell_volume [69.9778] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004349482
Sr2ZnRe
data_[Sr4Zn2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4456] _cell_length_b [4.6349] _cell_length_c [11.3958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Sr2ZnRe] _chemical_formula_sum '[Sr4 Zn2 Re2]' _cell_volume [234.8102] _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 0.3926 1 Sr Sr1 2 0.5000 0.0000 0.1074 1 Zn Zn2 2 0.5000 0.0000 0.8013 1 Re Re3 2 0.0000 0.0000 0.6989 1 ]
ALEX_PBE
agm001565889
MnCdHgSe2
data_[Mn1Cd1Hg1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6039] _cell_length_b [4.6039] _cell_length_c [5.4764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCdHgSe2] _chemical_formula_sum '[Mn1 Cd1 Hg1 Se2]' _cell_volume [116.0769] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004964000
Cs2AcSeO6
data_[Cs2Ac1Se1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.8247] _cell_length_b [6.8247] _cell_length_c [6.2449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs2AcSeO6] _chemical_formula_sum '[Cs2 Ac1 Se1 O6]' _cell_volume [251.8976] _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 2 0.3333 0.6667 0.8954 1 Ac Ac1 1 0.0000 0.0000 0.5000 1 Se Se2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1256 0.8744 0.1744 1 ]
ALEX_PBE
agm004515823
Y2TmGa3Pt4
data_[Y2Tm1Ga3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1468] _cell_length_b [4.1468] _cell_length_c [11.5586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Y2TmGa3Pt4] _chemical_formula_sum '[Y2 Tm1 Ga3 Pt4]' _cell_volume [198.7573] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.2718 1 Tm Tm1 1 0.5000 0.5000 0.0000 1 Ga Ga2 2 0.0000 0.5000 0.6284 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.8426 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002939578
Mn2Ni2P
data_[Mn4Ni4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2059] _cell_length_b [3.2059] _cell_length_c [13.1025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn2Ni2P] _chemical_formula_sum '[Mn4 Ni4 P2]' _cell_volume [134.6647] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.3986 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 P P2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001546439
BaHfVRh2
data_[Ba1Hf1V1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6275] _cell_length_b [4.6275] _cell_length_c [5.1643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaHfVRh2] _chemical_formula_sum '[Ba1 Hf1 V1 Rh2]' _cell_volume [110.5885] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001390754
AcTmLuSc
data_[Ac4Tm4Lu4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9858] _cell_length_b [7.9858] _cell_length_c [7.9858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcTmLuSc] _chemical_formula_sum '[Ac4 Tm4 Lu4 Sc4]' _cell_volume [509.2797] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Lu Lu2 4 0.2500 0.2500 0.7500 1 Sc Sc3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003725384
CeSiN3
data_[Ce8Si8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8148] _cell_length_b [10.0704] _cell_length_c [5.5999] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CeSiN3] _chemical_formula_sum '[Ce8 Si8 N24]' _cell_volume [539.3448] _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 [ Ce Ce0 4 0.0000 0.0952 0.2500 1 Ce Ce1 4 0.0000 0.3186 0.7500 1 Si Si2 8 0.2056 0.4158 0.2883 1 N N3 8 0.1148 0.2769 0.1537 1 N N4 8 0.1158 0.1127 0.6484 1 N N5 8 0.1596 0.4606 0.5631 1 ]
ALEX_PBE
agm001415433
InBiF
data_[In1Bi1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.4036] _cell_length_b [3.4036] _cell_length_c [7.4653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [InBiF] _chemical_formula_sum '[In1 Bi1 F1]' _cell_volume [74.8931] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.3333 0.6667 0.5974 1 Bi Bi1 1 0.0000 0.0000 0.9877 1 F F2 1 0.6667 0.3333 0.4149 1 ]
ALEX_PBE
agm005687217
NpPN
data_[Np4P4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7869] _cell_length_b [12.2706] _cell_length_c [3.9059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NpPN] _chemical_formula_sum '[Np4 P4 N4]' _cell_volume [181.4967] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.3454 0.7500 1 P P1 4 0.0000 0.0431 0.7500 1 N N2 4 0.0000 0.2471 0.2500 1 ]
ALEX_PBE
agm001185721
TmCdTc4
data_[Tm4Cd4Tc16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4984] _cell_length_b [7.4984] _cell_length_c [7.4984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmCdTc4] _chemical_formula_sum '[Tm4 Cd4 Tc16]' _cell_volume [421.5987] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Tc Tc2 16 0.1256 0.1256 0.6256 1 ]
ALEX_PBE
agm001253641
Ba12Sn3Au5
data_[Ba96Sn24Au40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [19.8500] _cell_length_b [19.8500] _cell_length_c [19.8500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ba12Sn3Au5] _chemical_formula_sum '[Ba96 Sn24 Au40]' _cell_volume [7821.2978] _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 [ Ba Ba0 96 0.0221 0.0679 0.6515 1 Sn Sn1 24 0.0000 0.2500 0.1250 1 Au Au2 24 0.0000 0.2500 0.3750 1 Au Au3 16 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm003183674
NiRuW2
data_[Ni2Ru2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8075] _cell_length_b [3.8075] _cell_length_c [7.5968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NiRuW2] _chemical_formula_sum '[Ni2 Ru2 W4]' _cell_volume [110.1304] _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 [ Ni Ni0 2 0.0000 0.0000 0.5000 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm002889525
Pd2PbSe
data_[Pd8Pb4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8848] _cell_length_b [4.8848] _cell_length_c [15.7254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Pd2PbSe] _chemical_formula_sum '[Pd8 Pb4 Se4]' _cell_volume [375.2253] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 8 0.1621 0.2500 0.6250 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003719512
LaAgAu3
data_[La2Ag2Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3579] _cell_length_b [6.2164] _cell_length_c [7.1372] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9166] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LaAgAu3] _chemical_formula_sum '[La2 Ag2 Au6]' _cell_volume [226.1911] _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 0.2612 0.2500 0.2509 1 Ag Ag1 2 0.1209 0.7500 0.4798 1 Au Au2 4 0.2690 0.0212 0.8142 1 Au Au3 2 0.2381 0.7500 0.1322 1 ]
ALEX_PBE
agm005177696
TbHoTm5Th2
data_[Tb4Ho4Tm20Th8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.6863] _cell_length_b [8.6863] _cell_length_c [15.2965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TbHoTm5Th2] _chemical_formula_sum '[Tb4 Ho4 Tm20 Th8]' _cell_volume [1154.1447] _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 4 0.0000 0.5000 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.2500 1 Tm Tm2 16 0.2103 0.2897 0.3595 1 Tm Tm3 4 0.0000 0.0000 0.0000 1 Th Th4 8 0.1194 0.3806 0.0000 1 ]
OQMD
1753205
Li2GeRhO5
data_[Li4Ge2Rh2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [6.7921] _cell_length_b [6.7921] _cell_length_c [4.0958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Li2GeRhO5] _chemical_formula_sum '[Li4 Ge2 Rh2 O10]' _cell_volume [188.9492] _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 0.2500 0.2500 0.5000 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.8182 1 O O3 8 0.0000 0.2074 0.7435 1 O O4 2 0.0000 0.5000 0.2892 1 ]
ALEX_PBE
agm001743384
ScAsO2F
data_[Sc1As1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1364] _cell_length_b [4.1364] _cell_length_c [3.9565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAsO2F] _chemical_formula_sum '[Sc1 As1 O2 F1]' _cell_volume [67.6946] _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 [ Sc Sc0 1 0.0000 0.0000 0.0000 1 As As1 1 0.5000 0.5000 0.5000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001838724
AcTbIr
data_[Ac2Tb2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6422] _cell_length_b [3.6422] _cell_length_c [13.3668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AcTbIr] _chemical_formula_sum '[Ac2 Tb2 Ir2]' _cell_volume [177.3203] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.3196 1 Tb Tb1 2 0.0000 0.0000 0.5698 1 Ir Ir2 2 0.0000 0.0000 0.9606 1 ]
QE_TB
JQE-592185
MgRhO2
data_[Mg1Rh1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8964] _cell_length_b [2.8964] _cell_length_c [4.1032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgRhO2] _chemical_formula_sum '[Mg1 Rh1 O2]' _cell_volume [34.4219] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002492488
Cr3ReH
data_[Cr3Re1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6956] _cell_length_b [3.6956] _cell_length_c [3.6956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cr3ReH] _chemical_formula_sum '[Cr3 Re1 H1]' _cell_volume [50.4707] _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 [ Cr Cr0 3 0.0000 0.0000 0.5000 1 Re Re1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001611150
Li2HPdAu
data_[Li2H1Pd1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1144] _cell_length_b [4.1144] _cell_length_c [3.5940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2HPdAu] _chemical_formula_sum '[Li2 H1 Pd1 Au1]' _cell_volume [60.8408] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004497821
K2Li3NpF12
data_[K6Li9Np3F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9494] _cell_length_b [6.9494] _cell_length_c [17.0538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Li3NpF12] _chemical_formula_sum '[K6 Li9 Np3 F36]' _cell_volume [713.2661] _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 [ K K0 6 0.0000 0.0000 0.4038 1 Li Li1 9 0.0000 0.5000 0.5000 1 Np Np2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0074 0.5037 0.3682 1 F F4 18 0.0824 0.5412 0.7937 1 ]
ALEX_PBE
agm004609381
Pr6TeAs2S3
data_[Pr12Te2As4S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4945] _cell_length_b [4.2378] _cell_length_c [8.5296] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8752] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6TeAs2S3] _chemical_formula_sum '[Pr12 Te2 As4 S6]' _cell_volume [651.7146] _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 0.0003 0.0000 0.2765 1 Pr Pr1 4 0.1666 0.5000 0.5837 1 Pr Pr2 4 0.1759 0.5000 0.0896 1 Te Te3 2 0.0000 0.5000 0.0000 1 As As4 4 0.1666 0.0000 0.3325 1 S S5 4 0.1639 0.0000 0.8334 1 S S6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005918469
La2TmAl2
data_[La4Tm2Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0077] _cell_length_b [6.8866] _cell_length_c [8.1395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2TmAl2] _chemical_formula_sum '[La4 Tm2 Al4]' _cell_volume [280.6983] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.1949 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.0000 0.2006 0.5000 1 ]
ALEX_PBE
agm003322452
Ce7(SiOs)2
data_[Ce14Si4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.9398] _cell_length_b [10.6417] _cell_length_c [6.5927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce7(SiOs)2] _chemical_formula_sum '[Ce14 Si4 Os4]' _cell_volume [557.0457] _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 8 0.2500 0.2500 0.2178 1 Ce Ce1 4 0.0000 0.5000 0.2120 1 Ce Ce2 2 0.0000 0.0000 0.5000 1 Si Si3 4 0.1522 0.0000 0.0000 1 Os Os4 4 0.0000 0.2893 0.5000 1 ]
ALEX_PBE
agm004597755
Ac6HgOs2Br3
data_[Ac12Hg2Os4Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.9487] _cell_length_b [4.3934] _cell_length_c [9.8345] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7099] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6HgOs2Br3] _chemical_formula_sum '[Ac12 Hg2 Os4 Br6]' _cell_volume [857.2927] _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 0.0249 0.0000 0.2567 1 Ac Ac1 4 0.1654 0.5000 0.1337 1 Ac Ac2 4 0.1822 0.5000 0.5563 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 Os Os4 4 0.1667 0.0000 0.3366 1 Br Br5 4 0.1671 0.0000 0.8358 1 Br Br6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001339712
PmLuPuSn
data_[Pm4Lu4Pu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Lu 1.2700 1.7500 1.0010 Pu 1.2800 1.7500 0.9675 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6679] _cell_length_b [7.6679] _cell_length_c [7.6679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmLuPuSn] _chemical_formula_sum '[Pm4 Lu4 Pu4 Sn4]' _cell_volume [450.8423] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Pu Pu2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
MP
mp-1211408
Lu(Al5Re)2
data_[Lu12Al120Re24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.3110] _cell_length_b [10.3197] _cell_length_c [26.9374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Lu(Al5Re)2] _chemical_formula_sum '[Lu12 Al120 Re24]' _cell_volume [2588.3198] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 8 0.0000 0.1239 0.5848 1 Lu Lu1 4 0.0000 0.3830 0.7500 1 Al Al2 16 0.1509 0.3781 0.0807 1 Al Al3 16 0.2210 0.2530 0.6715 1 Al Al4 16 0.2480 0.3719 0.5830 1 Al Al5 8 0.0000 0.0940 0.6996 1 Al Al6 8 0.0000 0.1244 0.1457 1 Al Al7 8 0.0000 0.1643 0.0340 1 Al Al8 8 0.0000 0.3701 0.1776 1 Al Al9 8 0.0000 0.3770 0.5221 1 Al Al10 8 0.0000 0.4021 0.6339 1 Al Al11 8 0.1494 0.1113 0.2500 1 Al Al12 8 0.2055 0.0000 0.0000 1 Al Al13 8 0.2066 0.3891 0.2500 1 Re Re14 16 0.2483 0.4967 0.1631 1 Re Re15 8 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm004820679
Ac4IrSeS2
data_[Ac4Ir1Se1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.6249] _cell_length_b [4.3145] _cell_length_c [7.7470] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8427] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4IrSeS2] _chemical_formula_sum '[Ac4 Ir1 Se1 S2]' _cell_volume [241.2020] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2458 0.5000 0.2389 1 Ac Ac1 2 0.2627 0.0000 0.7689 1 Ir Ir2 1 0.5000 0.5000 0.0000 1 Se Se3 1 0.5000 0.0000 0.5000 1 S S4 1 0.0000 0.0000 0.0000 1 S S5 1 0.0000 0.5000 0.5000 1 ]
OQMD
967178
AcNdTc
data_[Ac4Nd4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0830] _cell_length_b [7.0830] _cell_length_c [7.0830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcNdTc] _chemical_formula_sum '[Ac4 Nd4 Tc4]' _cell_volume [355.3402] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005583168
Rb4(PdCl4)3
data_[Rb8Pd6Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [11.4020] _cell_length_b [11.4020] _cell_length_c [11.4020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Rb4(PdCl4)3] _chemical_formula_sum '[Rb8 Pd6 Cl24]' _cell_volume [1482.3355] _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 8 0.2500 0.2500 0.2500 1 Pd Pd1 6 0.0000 0.0000 0.5000 1 Cl Cl2 24 0.0000 0.3566 0.1427 1 ]
ALEX_PBE
agm001155444
LaErCo2
data_[La1Er1Co2] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4049] _cell_length_b [3.4049] _cell_length_c [6.8284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaErCo2] _chemical_formula_sum '[La1 Er1 Co2]' _cell_volume [79.1644] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Er Er1 1 0.5000 0.5000 0.0000 1 Co Co2 2 0.0000 0.0000 0.2337 1 ]
ALEX_PBE
agm002884532
Zr2ScS
data_[Zr8Sc4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0055] _cell_length_b [4.0055] _cell_length_c [20.7372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zr2ScS] _chemical_formula_sum '[Zr8 Sc4 S4]' _cell_volume [332.7110] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2340 0.2500 0.6250 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005114978
CsTe2As
data_[Cs3Te6As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3594] _cell_length_b [4.3594] _cell_length_c [26.6002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CsTe2As] _chemical_formula_sum '[Cs3 Te6 As3]' _cell_volume [437.8012] _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 [ Cs Cs0 3 0.0000 0.0000 0.5000 1 Te Te1 3 0.0000 0.0000 0.7253 1 Te Te2 3 0.0000 0.0000 0.9416 1 As As3 3 0.0000 0.0000 0.3333 1 ]
ALEX_PBE
agm004669009
K3Ho(MoO4)2
data_[K3Ho1Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1187] _cell_length_b [6.1187] _cell_length_c [7.7448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Ho(MoO4)2] _chemical_formula_sum '[K3 Ho1 Mo2 O8]' _cell_volume [251.1054] _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 0.3333 0.6667 0.6648 1 K K1 1 0.0000 0.0000 0.0000 1 Ho Ho2 1 0.0000 0.0000 0.5000 1 Mo Mo3 2 0.3333 0.6667 0.2266 1 O O4 6 0.1705 0.3410 0.3263 1 O O5 2 0.3333 0.6667 0.9943 1 ]
OQMD
1360768
Eu3BeC
data_[Eu3Be1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Be 1.5700 1.0500 0.5900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1340] _cell_length_b [5.1340] _cell_length_c [5.1340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Eu3BeC] _chemical_formula_sum '[Eu3 Be1 C1]' _cell_volume [135.3194] _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 [ Eu Eu0 3 0.0000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1733206
SrMoN2
data_[Sr2Mo2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8922] _cell_length_b [3.8922] _cell_length_c [7.9402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SrMoN2] _chemical_formula_sum '[Sr2 Mo2 N4]' _cell_volume [120.2876] _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 0.5000 0.8426 1 Mo Mo1 2 0.0000 0.5000 0.4000 1 N N2 2 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.1652 1 ]
ALEX_PBE
agm005825306
CePm6Mg
data_[Ce2Pm12Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0601] _cell_length_b [5.0601] _cell_length_c [20.3827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CePm6Mg] _chemical_formula_sum '[Ce2 Pm12 Mg2]' _cell_volume [521.8852] _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 0.5000 1 Pm Pm1 8 0.0000 0.5000 0.1216 1 Pm Pm2 4 0.0000 0.0000 0.2527 1 Mg Mg3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003462661
Nb2TcGe4
data_[Nb4Tc2Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9702] _cell_length_b [3.1402] _cell_length_c [5.6049] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3772] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nb2TcGe4] _chemical_formula_sum '[Nb4 Tc2 Ge8]' _cell_volume [246.9942] _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 0.2393 0.0000 0.2404 1 Tc Tc1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1022 0.5000 0.3315 1 Ge Ge3 4 0.1130 0.0000 0.7662 1 ]
OQMD
418587
Ba2LuAu
data_[Ba8Lu4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Lu 1.2700 1.7500 1.0010 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2851] _cell_length_b [8.2851] _cell_length_c [8.2851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2LuAu] _chemical_formula_sum '[Ba8 Lu4 Au4]' _cell_volume [568.7164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003310666
Pr2Ni3P2
data_[Pr4Ni6P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6170] _cell_length_b [3.7546] _cell_length_c [6.8396] _cell_angle_alpha [90.0000] _cell_angle_beta [119.3235] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Ni3P2] _chemical_formula_sum '[Pr4 Ni6 P4]' _cell_volume [237.7065] _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 0.1312 0.0000 0.7656 1 Ni Ni1 4 0.1539 0.5000 0.4204 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 P P3 4 0.1476 0.0000 0.2267 1 ]
ALEX_PBE
agm003019383
Ba2SiAu2
data_[Ba4Si2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9973] _cell_length_b [7.9973] _cell_length_c [4.6581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba2SiAu2] _chemical_formula_sum '[Ba4 Si2 Au4]' _cell_volume [297.9189] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1807 0.6807 0.5000 1 Si Si1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1276 0.3724 0.0000 1 ]
ALEX_PBE
agm002365817
Yb2GaPO6
data_[Yb4Ga2P2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.0968] _cell_length_b [5.0968] _cell_length_c [7.4606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Yb2GaPO6] _chemical_formula_sum '[Yb4 Ga2 P2 O12]' _cell_volume [193.8069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.5000 0.2500 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1856 0.2809 0.5000 1 O O4 4 0.0000 0.0000 0.2674 1 ]
ALEX_PBE
agm004955748
CsLi2CeBr6
data_[Cs3Li6Ce3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.1487] _cell_length_b [7.1487] _cell_length_c [26.2824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CsLi2CeBr6] _chemical_formula_sum '[Cs3 Li6 Ce3 Br18]' _cell_volume [1163.1859] _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 [ Cs Cs0 3 -0.0000 0.0000 0.0000 1 Li Li1 6 0.0000 0.0000 0.1700 1 Ce Ce2 3 0.0000 -0.0000 0.5000 1 Br Br3 18 0.0021 0.3459 0.4403 1 ]
ALEX_PBE
agm001075470
Hg2PtO4
data_[Hg4Pt2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9378] _cell_length_b [3.9378] _cell_length_c [12.6674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hg2PtO4] _chemical_formula_sum '[Hg4 Pt2 O8]' _cell_volume [196.4193] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.0000 0.3442 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1611 1 O O3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004083014
Ta2BrCl
data_[Ta2Br1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.4333] _cell_length_b [3.1015] _cell_length_c [9.4710] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9992] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Ta2BrCl] _chemical_formula_sum '[Ta2 Br1 Cl1]' _cell_volume [100.7904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.3832 0.0000 0.2112 1 Ta Ta1 1 0.8660 0.5000 0.0302 1 Br Br2 1 0.4038 0.5000 0.4338 1 Cl Cl3 1 0.8470 0.0000 0.8248 1 ]
ALEX_PBE
agm001494959
KVMoCl2
data_[K1V1Mo1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5004] _cell_length_b [5.5004] _cell_length_c [5.9774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KVMoCl2] _chemical_formula_sum '[K1 V1 Mo1 Cl2]' _cell_volume [180.8444] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004428631
K2MoPt
data_[K2Mo1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9242] _cell_length_b [3.9242] _cell_length_c [5.7644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2MoPt] _chemical_formula_sum '[K2 Mo1 Pt1]' _cell_volume [88.7696] _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 Mo Mo1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005168158
NdMgGe2Pt5
data_[Nd1Mg1Ge2Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2532] _cell_length_b [4.2532] _cell_length_c [9.1327] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdMgGe2Pt5] _chemical_formula_sum '[Nd1 Mg1 Ge2 Pt5]' _cell_volume [165.2082] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.5000 0.5000 0.1297 1 Pt Pt3 4 0.0000 0.5000 0.2650 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003462279
Tm4TlRu2
data_[Tm16Tl4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7460] _cell_length_b [8.7460] _cell_length_c [8.6552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tm4TlRu2] _chemical_formula_sum '[Tm16 Tl4 Ru8]' _cell_volume [662.0558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 16 0.0722 0.1705 0.3289 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.1364 0.2500 0.6250 1 ]
ALEX_SCAN
agm005449143
Ca4NiAg
data_[Ca16Ni4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.7695] _cell_length_b [8.7695] _cell_length_c [8.7695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ca4NiAg] _chemical_formula_sum '[Ca16 Ni4 Ag4]' _cell_volume [674.4081] _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 16 0.1246 0.1246 0.6246 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]