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alldb_clean

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8.78k
ALEX_PBE
agm003090133
LiBeV
data_[Li2Be2V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [2.3412] _cell_length_b [4.2117] _cell_length_c [7.2589] _cell_angle_alpha [90.0000] _cell_angle_beta [93.0451] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiBeV] _chemical_formula_sum '[Li2 Be2 V2]' _cell_volume [71.4741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3537 0.2500 0.4376 1 Be Be1 2 0.0482 0.7500 0.2221 1 V V2 2 0.3746 0.7500 0.9075 1 ]
QE_TB
JQE-142213
BaFeSe
data_[Ba1Fe1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6268] _cell_length_b [3.6268] _cell_length_c [4.3425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BaFeSe] _chemical_formula_sum '[Ba1 Fe1 Se1]' _cell_volume [49.4670] _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 Fe Fe1 1 0.3333 0.6667 0.0000 1 Se Se2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm004736187
Na4HoU3N8
data_[Na12Ho3U9N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9827] _cell_length_b [6.9827] _cell_length_c [17.0200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4HoU3N8] _chemical_formula_sum '[Na12 Ho3 U9 N24]' _cell_volume [718.6797] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.0000 1 Na Na1 3 -0.0000 -0.0000 0.0000 1 Ho Ho2 3 -0.0000 -0.0000 0.5000 1 U U3 9 0.0000 0.5000 0.5000 1 N N4 18 0.0227 0.5114 0.7727 1 N N5 6 0.0000 0.0000 0.2286 1 ]
ALEX_PBE
agm003714816
Pm3PdPb
data_[Pm9Pd3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.4949] _cell_length_b [7.4949] _cell_length_c [7.4949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Pm3PdPb] _chemical_formula_sum '[Pm9 Pd3 Pb3]' _cell_volume [421.0096] _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 [ Pm Pm0 8 0.2327 0.2327 0.2327 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 Pb Pb3 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005896284
LaErAu3
data_[La4Er4Au12] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7104] _cell_length_b [28.3824] _cell_length_c [4.6144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaErAu3] _chemical_formula_sum '[La4 Er4 Au12]' _cell_volume [485.9440] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0741 0.7500 1 Er Er1 4 0.0000 0.2073 0.2500 1 Au Au2 4 0.0000 0.3121 0.2500 1 Au Au3 4 0.0000 0.3749 0.7500 1 Au Au4 4 0.0000 0.4730 0.7500 1 ]
OQMD
1453455
Na2Pb2Se3
data_[Na16Pb16Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.1453] _cell_length_b [15.2219] _cell_length_c [7.8593] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7031] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na2Pb2Se3] _chemical_formula_sum '[Na16 Pb16 Se24]' _cell_volume [1710.1152] _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 [ Na Na0 8 0.1761 0.2596 0.7501 1 Na Na1 8 0.2071 0.4280 0.2885 1 Pb Pb2 8 0.1043 0.0960 0.1494 1 Pb Pb3 4 0.0000 0.3012 0.2500 1 Pb Pb4 4 0.0000 0.4225 0.7500 1 Se Se5 8 0.0959 0.1084 0.5100 1 Se Se6 8 0.1225 0.2794 0.0469 1 Se Se7 8 0.1270 0.4255 0.5442 1 ]
ALEX_SCAN
agm001438598
SrHfInAs2
data_[Sr1Hf1In1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1791] _cell_length_b [5.1791] _cell_length_c [5.5673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrHfInAs2] _chemical_formula_sum '[Sr1 Hf1 In1 As2]' _cell_volume [149.3322] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 As As3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004766681
Cs2NaVS4
data_[Cs16Na8V8S32] 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 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.3860] _cell_length_b [13.9224] _cell_length_c [25.1298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2NaVS4] _chemical_formula_sum '[Cs16 Na8 V8 S32]' _cell_volume [2234.2570] _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 [ Cs Cs0 16 0.0000 0.0000 0.1789 1 Na Na1 8 0.0000 0.0000 0.0000 1 V V2 8 0.0000 0.0000 0.5000 1 S S3 32 0.0586 0.1578 0.6999 1 ]
ALEX_PBE
agm004806861
KMg2Tl4Pb
data_[K3Mg6Tl12Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3372] _cell_length_b [5.3372] _cell_length_c [31.1619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KMg2Tl4Pb] _chemical_formula_sum '[K3 Mg6 Tl12 Pb3]' _cell_volume [768.7542] _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 3 0.0000 0.0000 0.0000 1 Mg Mg1 6 0.0000 0.0000 0.2229 1 Tl Tl2 6 0.0000 0.0000 0.1177 1 Tl Tl3 6 0.0000 0.0000 0.3980 1 Pb Pb4 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
1625424
Be2VRh
data_[Be8V4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9638] _cell_length_b [4.6483] _cell_length_c [9.6625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Be2VRh] _chemical_formula_sum '[Be8 V4 Rh4]' _cell_volume [178.0337] _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 0.5000 0.2486 0.4076 1 Be Be1 2 0.0000 0.0000 0.8429 1 Be Be2 2 0.5000 0.0000 0.1794 1 V V3 4 0.0000 0.2461 0.0732 1 Rh Rh4 2 0.0000 0.0000 0.3264 1 Rh Rh5 2 0.5000 0.0000 0.6897 1 ]
ALEX_PBE
agm001699273
CdCuOF2
data_[Cd1Cu1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 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 [3.9159] _cell_length_b [3.9159] _cell_length_c [3.9881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdCuOF2] _chemical_formula_sum '[Cd1 Cu1 O1 F2]' _cell_volume [61.1554] _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 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006044973
Ga4SnO7
data_[Ga8Sn2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [13.1821] _cell_length_b [5.4056] _cell_length_c [5.1816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Ga4SnO7] _chemical_formula_sum '[Ga8 Sn2 O14]' _cell_volume [369.2219] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.1200 0.1705 0.5808 1 Ga Ga1 4 0.2456 0.6786 0.5593 1 Sn Sn2 2 0.0000 0.6666 0.2439 1 O O3 4 0.1210 0.8348 0.4882 1 O O4 4 0.1408 0.1892 0.9257 1 O O5 4 0.2240 0.3592 0.4146 1 O O6 2 0.0000 0.3219 0.4736 1 ]
ALEX_PBE
agm003365349
Tb2Zn5Pt4
data_[Tb8Zn20Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.3134] _cell_length_b [9.1743] _cell_length_c [16.6292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Tb2Zn5Pt4] _chemical_formula_sum '[Tb8 Zn20 Pt16]' _cell_volume [810.6210] _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 0.0000 0.0000 0.1444 1 Zn Zn1 8 0.2500 0.2500 0.0000 1 Zn Zn2 8 0.2500 0.2500 0.2500 1 Zn Zn3 4 0.0000 0.0000 0.5000 1 Pt Pt4 16 0.0000 0.1590 0.3721 1 ]
ALEX_PBE
agm001439695
CaTaBeCd2
data_[Ca1Ta1Be1Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4358] _cell_length_b [5.4358] _cell_length_c [5.7805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTaBeCd2] _chemical_formula_sum '[Ca1 Ta1 Be1 Cd2]' _cell_volume [170.7999] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.5000 0.5000 0.0000 1 Be Be2 1 0.0000 0.0000 0.5000 1 Cd Cd3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001558284
Zn2GaAuCl
data_[Zn2Ga1Au1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2159] _cell_length_b [5.2159] _cell_length_c [4.9025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn2GaAuCl] _chemical_formula_sum '[Zn2 Ga1 Au1 Cl1]' _cell_volume [133.3767] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005751779
ThSBr2
data_[Th2S2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.5606] _cell_length_b [3.9803] _cell_length_c [8.3705] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2385] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ThSBr2] _chemical_formula_sum '[Th2 S2 Br4]' _cell_volume [298.8662] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.2368 0.5000 0.3750 1 S S1 2 0.4389 0.0000 0.3750 1 Br Br2 2 0.0804 0.0000 0.1050 1 Br Br3 2 0.2439 0.0000 0.6449 1 ]
ALEX_PBE
agm006183328
Rb4Sn
data_[Rb4Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.3137] _cell_length_b [7.3137] _cell_length_c [7.3137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb4Sn] _chemical_formula_sum '[Rb4 Sn1]' _cell_volume [391.2124] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.5000 1 Rb Rb1 1 0.5000 0.5000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001390188
PrNdScAl
data_[Pr4Nd4Sc4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6046] _cell_length_b [7.6046] _cell_length_c [7.6046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrNdScAl] _chemical_formula_sum '[Pr4 Nd4 Sc4 Al4]' _cell_volume [439.7733] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.2500 0.2500 0.2500 1 Al Al3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002532724
NbCr3N
data_[Nb1Cr3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8931] _cell_length_b [3.8931] _cell_length_c [3.8931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbCr3N] _chemical_formula_sum '[Nb1 Cr3 N1]' _cell_volume [59.0048] _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 1 0.0000 0.0000 0.0000 1 Cr Cr1 3 0.0000 0.5000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004329586
FeIr2Br
data_[Fe4Ir8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2923] _cell_length_b [6.2923] _cell_length_c [6.2923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeIr2Br] _chemical_formula_sum '[Fe4 Ir8 Br4]' _cell_volume [249.1333] _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 Ir Ir1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 Br Br3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm003901201
Zn2InSb
data_[Zn6In3Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2406] _cell_length_b [3.2406] _cell_length_c [27.4979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Zn2InSb] _chemical_formula_sum '[Zn6 In3 Sb3]' _cell_volume [250.0741] _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 [ Zn Zn0 3 0.0000 0.0000 0.2586 1 Zn Zn1 3 0.0000 0.0000 0.9908 1 In In2 3 0.0000 0.0000 0.5103 1 Sb Sb3 3 0.0000 0.0000 0.7403 1 ]
ALEX_PBE
agm005112800
Ni2PH
data_[Ni6P3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7031] _cell_length_b [2.7031] _cell_length_c [17.6043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ni2PH] _chemical_formula_sum '[Ni6 P3 H3]' _cell_volume [111.3996] _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 [ Ni Ni0 3 0.0000 0.0000 0.7593 1 Ni Ni1 3 0.0000 0.0000 0.9008 1 P P2 3 0.0000 0.0000 0.3316 1 H H3 3 0.0000 0.0000 0.5083 1 ]
ALEX_PBE
agm001463323
FeNiSb2Ru
data_[Fe1Ni1Sb2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0058] _cell_length_b [5.0058] _cell_length_c [4.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeNiSb2Ru] _chemical_formula_sum '[Fe1 Ni1 Sb2 Ru1]' _cell_volume [115.5706] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1117036
ScBe2W
data_[Sc4Be8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0995] _cell_length_b [6.0995] _cell_length_c [6.0995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScBe2W] _chemical_formula_sum '[Sc4 Be8 W4]' _cell_volume [226.9250] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.2500 0.2500 0.2500 1 W W3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1364260
Li2Si2Os3
data_[Li6Si6Os9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1954] _cell_length_b [4.1954] _cell_length_c [18.8589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Li2Si2Os3] _chemical_formula_sum '[Li6 Si6 Os9]' _cell_volume [287.4741] _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 0.2356 1 Li Li1 3 0.0000 0.0000 0.7986 1 Si Si2 3 0.0000 0.0000 0.5090 1 Si Si3 3 0.0000 0.0000 0.9686 1 Os Os4 3 0.0000 0.0000 0.0974 1 Os Os5 3 0.0000 0.0000 0.3854 1 Os Os6 3 0.0000 0.0000 0.6304 1 ]
ALEX_PBE
agm001077463
Sc2ZnCu4
data_[Sc4Zn2Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3915] _cell_length_b [4.3915] _cell_length_c [13.5801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sc2ZnCu4] _chemical_formula_sum '[Sc4 Zn2 Cu8]' _cell_volume [261.8925] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.3685 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.1757 1 Cu Cu3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004601043
Y2Ho3ScTe6
data_[Y4Ho6Sc2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8282] _cell_length_b [4.3063] _cell_length_c [8.6658] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1287] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y2Ho3ScTe6] _chemical_formula_sum '[Y4 Ho6 Sc2 Te12]' _cell_volume [684.2673] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1680 0.0000 0.3340 1 Ho Ho1 4 0.1728 0.0000 0.8373 1 Ho Ho2 2 0.0000 0.5000 0.5000 1 Sc Sc3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0026 0.0000 0.7592 1 Te Te5 4 0.1605 0.5000 0.0788 1 Te Te6 4 0.1652 0.5000 0.5850 1 ]
ALEX_PBE
agm002155547
KBi2
data_[K1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.8838] _cell_length_b [5.8838] _cell_length_c [3.4911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [KBi2] _chemical_formula_sum '[K1 Bi2]' _cell_volume [104.6687] _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 Bi Bi1 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm004067330
ZrCdSi2
data_[Zr2Cd2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.7144] _cell_length_b [7.1865] _cell_length_c [3.0602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZrCdSi2] _chemical_formula_sum '[Zr2 Cd2 Si4]' _cell_volume [147.6620] _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 [ Zr Zr0 2 0.0000 0.5000 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 Si Si2 4 0.2500 0.2500 0.0000 1 ]
OQMD
1672311
NdEr2In3AgPt2
data_[Nd2Er4In6Ag2Pt4] 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 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7924] _cell_length_b [13.6301] _cell_length_c [7.8165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NdEr2In3AgPt2] _chemical_formula_sum '[Nd2 Er4 In6 Ag2 Pt4]' _cell_volume [404.0390] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.4099 1 Er Er1 4 0.0000 0.2053 0.7950 1 In In2 4 0.5000 0.1351 0.1320 1 In In3 2 0.5000 0.0000 0.7344 1 Ag Ag4 2 0.0000 0.0000 0.9979 1 Pt Pt5 4 0.5000 0.1712 0.5019 1 ]
QE_TB
JQE-862446
ZrRe2
data_[Zr4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5237] _cell_length_b [5.5237] _cell_length_c [5.5237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrRe2] _chemical_formula_sum '[Zr4 Re8]' _cell_volume [168.5363] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Re Re1 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004569632
TbNd2(Dy2Er)2
data_[Tb1Nd2Dy4Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0040] _cell_length_b [6.6087] _cell_length_c [8.5622] _cell_angle_alpha [80.0313] _cell_angle_beta [70.6104] _cell_angle_gamma [65.3677] _symmetry_Int_Tables_number [2] _chemical_formula_structural [TbNd2(Dy2Er)2] _chemical_formula_sum '[Tb1 Nd2 Dy4 Er2]' _cell_volume [291.0673] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Nd Nd1 2 0.2713 0.6744 0.6585 1 Dy Dy2 2 0.2595 0.4232 0.1137 1 Dy Dy3 2 0.3807 0.8736 0.2395 1 Er Er4 2 0.1772 0.2311 0.5559 1 ]
ALEX_SCAN
agm003235930
Li4V3Cu3(SbO8)2
data_[Li8V6Cu6Sb4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.5066] _cell_length_b [5.7158] _cell_length_c [9.5784] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5731] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li4V3Cu3(SbO8)2] _chemical_formula_sum '[Li8 V6 Cu6 Sb4 O32]' _cell_volume [574.6368] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0110 0.0000 0.9932 1 Li Li1 2 0.1450 0.5000 0.3944 1 Li Li2 2 0.3359 0.0000 0.9059 1 Li Li3 2 0.4964 0.5000 0.4819 1 V V4 4 0.0882 0.2645 0.7140 1 V V5 2 0.1721 0.0000 0.2219 1 Cu Cu6 4 0.4104 0.2437 0.2089 1 Cu Cu7 2 0.3331 0.5000 0.7172 1 Sb Sb8 2 0.1803 0.5000 0.9913 1 Sb Sb9 2 0.3309 0.0000 0.4910 1 O O10 4 0.1040 0.2494 0.0999 1 O O11 4 0.2339 0.2712 0.8376 1 O O12 4 0.2356 0.2173 0.3569 1 O O13 4 0.4218 0.2525 0.5992 1 O O14 2 0.0107 0.0000 0.2884 1 O O15 2 0.0184 0.0000 0.8012 1 O O16 2 0.0224 0.5000 0.8467 1 O O17 2 0.1449 0.5000 0.5970 1 O O18 2 0.1652 0.0000 0.6051 1 O O19 2 0.3132 0.0000 0.1118 1 O O20 2 0.3516 0.5000 0.0813 1 O O21 2 0.4651 0.0000 0.3466 1 ]
OQMD
737636
FeMo2Pb
data_[Fe4Mo8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3792] _cell_length_b [6.3792] _cell_length_c [6.3792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeMo2Pb] _chemical_formula_sum '[Fe4 Mo8 Pb4]' _cell_volume [259.5922] _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 Mo Mo1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001462851
MnRe2HgOs
data_[Mn1Re2Hg1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4674] _cell_length_b [4.4674] _cell_length_c [4.4739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnRe2HgOs] _chemical_formula_sum '[Mn1 Re2 Hg1 Os1]' _cell_volume [89.2898] _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 Re Re1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003710464
AlSiPd3
data_[Al4Si4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.9562] _cell_length_b [13.8181] _cell_length_c [2.8837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AlSiPd3] _chemical_formula_sum '[Al4 Si4 Pd12]' _cell_volume [317.0305] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 Si Si2 4 0.2500 0.2500 0.5000 1 Pd Pd3 8 0.1951 0.1067 0.0000 1 Pd Pd4 4 0.0000 0.3464 0.5000 1 ]
ALEX_PBE
agm004609721
Th6P2CS3
data_[Th12P4C2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6292] _cell_length_b [4.0245] _cell_length_c [8.1403] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6P2CS3] _chemical_formula_sum '[Th12 P4 C2 S6]' _cell_volume [561.9890] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0006 0.0000 0.7774 1 Th Th1 4 0.1548 0.5000 0.0794 1 Th Th2 4 0.1673 0.5000 0.5821 1 P P3 4 0.1652 0.0000 0.3326 1 C C4 2 0.0000 0.5000 0.0000 1 S S5 4 0.1703 0.0000 0.8361 1 S S6 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002947802
Sr(SnBi)2
data_[Sr2Sn4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5753] _cell_length_b [4.5753] _cell_length_c [16.3657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(SnBi)2] _chemical_formula_sum '[Sr2 Sn4 Bi4]' _cell_volume [342.5928] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.5000 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.4036 1 ]
OQMD
528460
ErZrNi2
data_[Er4Zr4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5128] _cell_length_b [6.5128] _cell_length_c [6.5128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErZrNi2] _chemical_formula_sum '[Er4 Zr4 Ni8]' _cell_volume [276.2544] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004275921
TlTe2As
data_[Tl2Te4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2203] _cell_length_b [4.2203] _cell_length_c [13.6149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TlTe2As] _chemical_formula_sum '[Tl2 Te4 As2]' _cell_volume [242.4879] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.2500 1 Te Te1 2 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.7500 1 As As3 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-219030
HfBeIn2
data_[Hf1Be1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9089] _cell_length_b [3.9089] _cell_length_c [3.9621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfBeIn2] _chemical_formula_sum '[Hf1 Be1 In2]' _cell_volume [60.5385] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 ]
MP
mp-1228409
Ba2ScTi2BiO9
data_[Ba4Sc2Ti4Bi2O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7768] _cell_length_b [17.0625] _cell_length_c [4.0434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba2ScTi2BiO9] _chemical_formula_sum '[Ba4 Sc2 Ti4 Bi2 O18]' _cell_volume [398.5489] _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 0.0000 0.3334 0.0000 1 Sc Sc1 2 0.0000 0.5000 0.5000 1 Ti Ti2 4 0.0000 0.1659 0.5000 1 Bi Bi3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2287 0.0828 0.5000 1 O O5 4 0.0000 0.1636 0.0000 1 O O6 4 0.2500 0.2500 0.5000 1 O O7 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006109689
NaIn6Bi5
data_[Na2In12Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5300] _cell_length_b [10.6448] _cell_length_c [5.9527] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4794] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaIn6Bi5] _chemical_formula_sum '[Na2 In12 Bi10]' _cell_volume [710.4799] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 In In1 8 0.2472 0.3346 0.7423 1 In In2 4 0.2420 0.5000 0.2262 1 Bi Bi3 4 0.0000 0.1583 0.5000 1 Bi Bi4 4 0.0000 0.3182 0.0000 1 Bi Bi5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001811733
Ce2FeSn
data_[Ce2Fe1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1981] _cell_length_b [3.1981] _cell_length_c [8.6544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2FeSn] _chemical_formula_sum '[Ce2 Fe1 Sn1]' _cell_volume [88.5156] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.2048 1 Fe Fe1 1 0.5000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005120527
NdDy2Ir
data_[Nd3Dy6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0118] _cell_length_b [4.0118] _cell_length_c [26.5918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NdDy2Ir] _chemical_formula_sum '[Nd3 Dy6 Ir3]' _cell_volume [370.6434] _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 [ Nd Nd0 3 0.0000 0.0000 0.5019 1 Dy Dy1 3 0.0000 0.0000 0.0550 1 Dy Dy2 3 0.0000 0.0000 0.2770 1 Ir Ir3 3 0.0000 0.0000 0.6660 1 ]
ALEX_PBE
agm001019403
LiCaY
data_[Li2Ca2Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7359] _cell_length_b [3.7359] _cell_length_c [13.3898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiCaY] _chemical_formula_sum '[Li2 Ca2 Y2]' _cell_volume [186.8771] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.9505 1 Ca Ca1 2 0.0000 0.5000 0.2155 1 Y Y2 2 0.0000 0.5000 0.5851 1 ]
OQMD
1731106
FeAg(CO3)2
data_[Fe3Ag3C6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.8172] _cell_length_b [4.8172] _cell_length_c [15.6427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [FeAg(CO3)2] _chemical_formula_sum '[Fe3 Ag3 C6 O18]' _cell_volume [314.3658] _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 [ Fe Fe0 3 0.0000 0.0000 0.0000 1 Ag Ag1 3 -0.0000 0.0000 0.5000 1 C C2 6 0.0000 0.0000 0.2615 1 O O3 18 0.0452 0.7574 0.7400 1 ]
OQMD
420122
VCrGe2
data_[V4Cr4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0301] _cell_length_b [6.0301] _cell_length_c [6.0301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VCrGe2] _chemical_formula_sum '[V4 Cr4 Ge8]' _cell_volume [219.2706] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001369225
ErZnPdPb
data_[Er4Zn4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9271] _cell_length_b [6.9271] _cell_length_c [6.9271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErZnPdPb] _chemical_formula_sum '[Er4 Zn4 Pd4 Pb4]' _cell_volume [332.3945] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004074297
BaBe2Pb
data_[Ba3Be6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3209] _cell_length_b [4.3209] _cell_length_c [17.9578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaBe2Pb] _chemical_formula_sum '[Ba3 Be6 Pb3]' _cell_volume [290.3520] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 -0.0000 -0.0000 0.0000 1 Be Be1 6 0.0000 0.0000 0.2046 1 Pb Pb2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004366548
Ba2PPt
data_[Ba4P2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.5576] _cell_length_b [4.5576] _cell_length_c [11.3592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ba2PPt] _chemical_formula_sum '[Ba4 P2 Pt2]' _cell_volume [235.9470] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Ba Ba1 2 0.0000 0.5000 0.7500 1 P P2 2 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003853553
Li2TaW
data_[Li4Ta2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9042] _cell_length_b [3.9042] _cell_length_c [7.9310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Li2TaW] _chemical_formula_sum '[Li4 Ta2 W2]' _cell_volume [120.8893] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Li Li1 2 0.0000 0.5000 0.7500 1 Ta Ta2 2 0.0000 0.5000 0.2500 1 W W3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001198126
NdCdAs2
data_[Nd1Cd1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7900] _cell_length_b [4.7900] _cell_length_c [3.9585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdCdAs2] _chemical_formula_sum '[Nd1 Cd1 As2]' _cell_volume [90.8259] _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 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006087712
Sc4Cd7Ag
data_[Sc8Cd14Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5857] _cell_length_b [5.1983] _cell_length_c [10.7798] _cell_angle_alpha [90.0000] _cell_angle_beta [119.5004] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc4Cd7Ag] _chemical_formula_sum '[Sc8 Cd14 Ag2]' _cell_volume [565.0530] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0912 0.5000 0.7742 1 Sc Sc1 4 0.2428 0.5000 0.3197 1 Cd Cd2 4 0.0720 0.0000 0.3278 1 Cd Cd3 4 0.1337 0.5000 0.5184 1 Cd Cd4 4 0.2019 0.0000 0.9214 1 Cd Cd5 2 0.0000 0.5000 0.0000 1 Ag Ag6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003337081
Tb2Dy3Sc4
data_[Tb8Dy12Sc16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.8103] _cell_length_b [11.1568] _cell_length_c [5.8387] _cell_angle_alpha [90.0000] _cell_angle_beta [96.9376] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb2Dy3Sc4] _chemical_formula_sum '[Tb8 Dy12 Sc16]' _cell_volume [1022.3516] _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 0.1144 0.3867 0.2817 1 Dy Dy1 8 0.1614 0.1366 0.5941 1 Dy Dy2 4 0.0000 0.3461 0.7500 1 Sc Sc3 8 0.0572 0.1114 0.0522 1 Sc Sc4 8 0.2362 0.3740 0.8578 1 ]
ALEX_PBE
agm002968319
Cd2CoCl2
data_[Cd4Co2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1071] _cell_length_b [6.1071] _cell_length_c [6.3302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd2CoCl2] _chemical_formula_sum '[Cd4 Co2 Cl4]' _cell_volume [236.0978] _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 [ Cd Cd0 4 0.1833 0.6833 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.1847 0.3153 0.0000 1 ]
ALEX_PBE
agm005723886
Pr3Mg2Tl
data_[Pr6Mg4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5084] _cell_length_b [16.6469] _cell_length_c [3.9392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr3Mg2Tl] _chemical_formula_sum '[Pr6 Mg4 Tl2]' _cell_volume [361.2171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.1664 0.5000 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Mg Mg2 4 0.0000 0.3287 0.0000 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001201514
Ce2PmSm
data_[Ce2Pm1Sm1] 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 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9484] _cell_length_b [4.9484] _cell_length_c [5.1321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2PmSm] _chemical_formula_sum '[Ce2 Pm1 Sm1]' _cell_volume [125.6664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.0000 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Sm Sm2 1 0.0000 0.0000 0.5000 1 ]
OQMD
1462683
CaNbB4
data_[Ca1Nb1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.1163] _cell_length_b [3.1163] _cell_length_c [7.4824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CaNbB4] _chemical_formula_sum '[Ca1 Nb1 B4]' _cell_volume [62.9276] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.5000 1 B B2 4 0.3333 0.6667 0.2746 1 ]
ALEX_PBE
agm005035636
CsAgTe3As
data_[Cs2Ag2Te6As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.3173] _cell_length_b [4.1455] _cell_length_c [10.9721] _cell_angle_alpha [90.0000] _cell_angle_beta [113.4209] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsAgTe3As] _chemical_formula_sum '[Cs2 Ag2 Te6 As2]' _cell_volume [430.6154] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.2132 0.7500 0.2573 1 Ag Ag1 2 0.0603 0.7500 0.6004 1 Te Te2 2 0.1403 0.7500 0.8778 1 Te Te3 2 0.2349 0.2500 0.5676 1 Te Te4 2 0.4750 0.2500 0.1463 1 As As5 2 0.3372 0.2500 0.8752 1 ]
OQMD
906621
HoLuFe
data_[Ho4Lu4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Lu 1.2700 1.7500 1.0010 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4936] _cell_length_b [6.4936] _cell_length_c [6.4936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoLuFe] _chemical_formula_sum '[Ho4 Lu4 Fe4]' _cell_volume [273.8100] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
OQMD
1415998
MgN2
data_[Mg4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.9342] _cell_length_b [4.9342] _cell_length_c [4.9342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgN2] _chemical_formula_sum '[Mg4 N8]' _cell_volume [120.1265] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 N N1 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003848561
Cd2BrCl
data_[Cd4Br2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5973] _cell_length_b [6.6701] _cell_length_c [9.6688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Cd2BrCl] _chemical_formula_sum '[Cd4 Br2 Cl2]' _cell_volume [231.9948] _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 [ Cd Cd0 2 0.0000 0.0000 0.2509 1 Cd Cd1 2 0.0000 0.5000 0.9893 1 Br Br2 2 0.0000 0.0000 0.7067 1 Cl Cl3 2 0.0000 0.5000 0.5531 1 ]
ALEX_PBE
agm001273708
ThMnCo
data_[Th1Mn1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.0082] _cell_length_b [4.0082] _cell_length_c [4.0689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ThMnCo] _chemical_formula_sum '[Th1 Mn1 Co1]' _cell_volume [56.6123] _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 [ Th Th0 1 0.6667 0.3333 0.5000 1 Mn Mn1 1 0.3333 0.6667 0.0000 1 Co Co2 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002183951
Sc2InFe
data_[Sc8In4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6351] _cell_length_b [6.6351] _cell_length_c [6.6351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2InFe] _chemical_formula_sum '[Sc8 In4 Fe4]' _cell_volume [292.1018] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003348795
Sm3(ErIn3)2
data_[Sm6Er4In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.7933] _cell_length_b [5.7933] _cell_length_c [22.3615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm3(ErIn3)2] _chemical_formula_sum '[Sm6 Er4 In12]' _cell_volume [750.5047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.1512 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Er Er2 4 0.0000 0.0000 0.4269 1 In In3 8 0.0000 0.5000 0.0737 1 In In4 4 0.0000 0.0000 0.2913 1 ]
ALEX_PBE
agm003528490
Pr8Cd2Os
data_[Pr16Cd4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2833] _cell_length_b [5.5254] _cell_length_c [7.2047] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8665] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr8Cd2Os] _chemical_formula_sum '[Pr16 Cd4 Os2]' _cell_volume [688.7244] _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 0.0179 0.0000 0.7883 1 Pr Pr1 4 0.0925 0.5000 0.4177 1 Pr Pr2 4 0.1513 0.5000 0.9481 1 Pr Pr3 4 0.2003 0.0000 0.2810 1 Cd Cd4 4 0.1813 0.0000 0.7034 1 Os Os5 2 0.0000 0.5000 0.0000 1 ]
OQMD
538805
TbTcW2
data_[Tb4Tc4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5283] _cell_length_b [6.5283] _cell_length_c [6.5283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbTcW2] _chemical_formula_sum '[Tb4 Tc4 W8]' _cell_volume [278.2318] _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 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001982427
NaAc2Eu
data_[Na3Ac6Eu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8713] _cell_length_b [3.8713] _cell_length_c [41.3425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaAc2Eu] _chemical_formula_sum '[Na3 Ac6 Eu3]' _cell_volume [536.5915] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1 Ac Ac1 6 0.0000 0.0000 0.0896 1 Eu Eu2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm002013690
Nb2HO
data_[Nb6H3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9177] _cell_length_b [2.9177] _cell_length_c [19.8681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nb2HO] _chemical_formula_sum '[Nb6 H3 O3]' _cell_volume [146.4811] _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 [ Nb Nb0 6 0.0000 0.0000 0.0884 1 H H1 3 0.0000 0.0000 0.0000 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_SCAN
agm002260875
CaTbCuTe3
data_[Ca4Tb4Cu4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1940] _cell_length_b [13.9976] _cell_length_c [11.1473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaTbCuTe3] _chemical_formula_sum '[Ca4 Tb4 Cu4 Te12]' _cell_volume [654.4068] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2397 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.4737 0.7500 1 Te Te3 8 0.0000 0.3537 0.5702 1 Te Te4 4 0.0000 0.0879 0.7500 1 ]
ALEX_PBE
agm005824823
Sc(ZnAu)2
data_[Sc2Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8342] _cell_length_b [4.9279] _cell_length_c [7.6369] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1155] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sc(ZnAu)2] _chemical_formula_sum '[Sc2 Zn4 Au4]' _cell_volume [172.9110] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.3915 0.7500 0.7038 1 Zn Zn1 2 0.0066 0.7500 0.9207 1 Zn Zn2 2 0.1845 0.7500 0.2987 1 Au Au3 2 0.2034 0.2500 0.4858 1 Au Au4 2 0.4026 0.2500 0.8970 1 ]
ALEX_PBE
agm005911504
Pm4Nd3Sm
data_[Pm8Nd6Sm2] 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 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [10.3437] _cell_length_b [7.3204] _cell_length_c [7.3194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [53] _chemical_formula_structural [Pm4Nd3Sm] _chemical_formula_sum '[Pm8 Nd6 Sm2]' _cell_volume [554.2263] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2507 0.7500 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Nd Nd3 4 0.2500 0.2507 0.2500 1 Nd Nd4 2 0.0000 0.0000 0.5000 1 Sm Sm5 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002165415
Na2Te2Pt
data_[Na8Te8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9245] _cell_length_b [11.3769] _cell_length_c [11.9507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Na2Te2Pt] _chemical_formula_sum '[Na8 Te8 Pt4]' _cell_volume [533.5833] _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 [ Na Na0 4 0.0000 0.1650 0.8912 1 Na Na1 4 0.0000 0.4447 0.1392 1 Te Te2 4 0.0000 0.2757 0.6237 1 Te Te3 4 0.0000 0.4359 0.8746 1 Pt Pt4 4 0.0000 0.1436 0.2489 1 ]
OQMD
1109345
TaCuBi2
data_[Ta4Cu4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1527] _cell_length_b [7.1527] _cell_length_c [7.1527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaCuBi2] _chemical_formula_sum '[Ta4 Cu4 Bi8]' _cell_volume [365.9327] _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 0.0000 1 Cu Cu1 4 0.2500 0.2500 0.7500 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 Bi Bi3 4 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-742909
AlRu
data_[Al1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0355] _cell_length_b [3.0355] _cell_length_c [3.0355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlRu] _chemical_formula_sum '[Al1 Ru1]' _cell_volume [27.9708] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0500 1 ]
ALEX_PBE
agm003081942
ZrHIr3
data_[Zr3H3Ir9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.2414] _cell_length_b [5.2414] _cell_length_c [13.4516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrHIr3] _chemical_formula_sum '[Zr3 H3 Ir9]' _cell_volume [320.0404] _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 [ Zr Zr0 3 0.0000 0.0000 0.8310 1 Ir Ir1 9 0.0081 0.5041 0.3244 1 H H2 3 0.0000 0.0000 0.0708 1 ]
ALEX_PBE
agm004050448
SiNiAg2
data_[Si2Ni2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [2.8176] _cell_length_b [2.9753] _cell_length_c [14.7851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SiNiAg2] _chemical_formula_sum '[Si2 Ni2 Ag4]' _cell_volume [123.9471] _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 [ Si Si0 2 0.5000 0.0000 0.9660 1 Ni Ni1 2 0.0000 0.0000 0.5415 1 Ag Ag2 2 0.0000 0.0000 0.8153 1 Ag Ag3 2 0.5000 0.0000 0.1713 1 ]
ALEX_PBE
agm001304201
LuZrTcPt
data_[Lu4Zr4Tc4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zr 1.3300 1.5500 0.8600 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6888] _cell_length_b [6.6888] _cell_length_c [6.6888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuZrTcPt] _chemical_formula_sum '[Lu4 Zr4 Tc4 Pt4]' _cell_volume [299.2573] _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 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003977661
InOsCl
data_[In4Os4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3540] _cell_length_b [6.3540] _cell_length_c [6.3540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InOsCl] _chemical_formula_sum '[In4 Os4 Cl4]' _cell_volume [256.5263] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.5000 1 Os Os1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005110414
ScSnSb2
data_[Sc3Sn3Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2685] _cell_length_b [4.2685] _cell_length_c [21.9219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScSnSb2] _chemical_formula_sum '[Sc3 Sn3 Sb6]' _cell_volume [345.9139] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.6668 1 Sn Sn1 3 0.0000 0.0000 0.5005 1 Sb Sb2 3 0.0000 0.0000 0.0739 1 Sb Sb3 3 0.0000 0.0000 0.2588 1 ]
ALEX_SCAN
agm004093901
CoSiTc2
data_[Co4Si4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8647] _cell_length_b [5.8647] _cell_length_c [5.8647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoSiTc2] _chemical_formula_sum '[Co4 Si4 Tc8]' _cell_volume [201.7102] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 Si Si3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002037036
BeGaSe
data_[Be2Ga2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.9380] _cell_length_b [3.5474] _cell_length_c [6.3519] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5729] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BeGaSe] _chemical_formula_sum '[Be2 Ga2 Se2]' _cell_volume [133.6664] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.3362 0.7500 0.9402 1 Ga Ga1 2 0.0835 0.7500 0.6462 1 Se Se2 2 0.2951 0.2500 0.1386 1 ]
OQMD
1029163
LaVAsO
data_[La2V2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0918] _cell_length_b [4.0918] _cell_length_c [9.1998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaVAsO] _chemical_formula_sum '[La2 V2 As2 O2]' _cell_volume [154.0285] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.5000 1 V V1 2 0.0000 0.5000 0.9201 1 As As2 2 0.0000 0.5000 0.2633 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005147947
Tb5PmNdTm2
data_[Tb20Pm4Nd4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6195] _cell_length_b [19.9370] _cell_length_c [10.5810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tb5PmNdTm2] _chemical_formula_sum '[Tb20 Pm4 Nd4 Tm8]' _cell_volume [1185.4550] _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 0.0171 0.0255 1 Tb Tb1 4 0.0000 0.2812 0.3108 1 Tb Tb2 4 0.0000 0.2986 0.7083 1 Tb Tb3 4 0.0000 0.3909 0.0247 1 Tb Tb4 4 0.0000 0.4775 0.7370 1 Pm Pm5 4 0.0000 0.2006 0.0124 1 Nd Nd6 4 0.0000 0.4161 0.4491 1 Tm Tm7 4 0.0000 0.1108 0.7353 1 Tm Tm8 4 0.0000 0.1143 0.3208 1 ]
ALEX_PBE
agm004246106
YAl2Ir
data_[Y1Al2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0236] _cell_length_b [3.2617] _cell_length_c [7.3312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YAl2Ir] _chemical_formula_sum '[Y1 Al2 Ir1]' _cell_volume [72.3030] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.5000 0.5000 1 Al Al1 2 0.5000 0.0000 0.1920 1 Ir Ir2 1 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002145790
Cu2Ge
data_[Cu6Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9995] _cell_length_b [6.9995] _cell_length_c [2.7262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Cu2Ge] _chemical_formula_sum '[Cu6 Ge3]' _cell_volume [115.6707] _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 [ Cu Cu0 3 0.0000 0.3643 0.5000 1 Cu Cu1 3 0.0000 0.6973 0.0000 1 Ge Ge2 2 0.3333 0.6667 0.0000 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 ]
MP
mp-782062
YNb2NO5
data_[Y4Nb8N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2944] _cell_length_b [5.9435] _cell_length_c [15.0434] _cell_angle_alpha [89.6742] _cell_angle_beta [89.3038] _cell_angle_gamma [89.6657] _symmetry_Int_Tables_number [2] _chemical_formula_structural [YNb2NO5] _chemical_formula_sum '[Y4 Nb8 N4 O20]' _cell_volume [473.3275] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.2502 0.2065 0.5030 1 Y Y1 2 0.2505 0.7018 0.0014 1 Nb Nb2 2 0.2163 0.6782 0.3340 1 Nb Nb3 2 0.2329 0.1851 0.1699 1 Nb Nb4 2 0.2523 0.6726 0.6624 1 Nb Nb5 2 0.2797 0.1872 0.8373 1 N N6 2 0.0345 0.4222 0.4021 1 N N7 2 0.3915 0.3878 0.9179 1 O O8 2 0.0378 0.9195 0.1015 1 O O9 2 0.0831 0.8583 0.7524 1 O O10 2 0.0963 0.3677 0.7434 1 O O11 2 0.1028 0.3851 0.0855 1 O O12 2 0.1036 0.8952 0.4161 1 O O13 2 0.3958 0.8687 0.2426 1 O O14 2 0.3989 0.8820 0.5809 1 O O15 2 0.4002 0.3726 0.2552 1 O O16 2 0.4632 0.9092 0.8993 1 O O17 2 0.4681 0.4074 0.6021 1 ]
ALEX_PBE
agm005916477
Pm3TeBr3
data_[Pm24Te8Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4_132] _cell_length_a [12.1179] _cell_length_b [12.1179] _cell_length_c [12.1179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [214] _chemical_formula_structural [Pm3TeBr3] _chemical_formula_sum '[Pm24 Te8 Br24]' _cell_volume [1779.4205] _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 [ Pm Pm0 24 0.1211 0.3711 0.1250 1 Te Te1 8 0.1250 0.1250 0.1250 1 Br Br2 24 0.1187 0.1313 0.6250 1 ]
ALEX_PBE
agm001368509
PuScZnTc
data_[Pu4Sc4Zn4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7458] _cell_length_b [6.7458] _cell_length_c [6.7458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuScZnTc] _chemical_formula_sum '[Pu4 Sc4 Zn4 Tc4]' _cell_volume [306.9682] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 Tc Tc3 4 0.2500 0.2500 0.7500 1 ]
OQMD
1114105
MnCdSb2
data_[Mn4Cd4Sb8] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9732] _cell_length_b [6.9732] _cell_length_c [6.9732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnCdSb2] _chemical_formula_sum '[Mn4 Cd4 Sb8]' _cell_volume [339.0816] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005009860
NaGeICl2
data_[Na2Ge2I2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9925] _cell_length_b [5.1397] _cell_length_c [8.7327] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4997] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NaGeICl2] _chemical_formula_sum '[Na2 Ge2 I2 Cl4]' _cell_volume [300.9221] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.2228 0.7500 0.4641 1 Ge Ge1 2 0.1907 0.7500 0.9217 1 I I2 2 0.4758 0.2500 0.7429 1 Cl Cl3 2 0.0477 0.2500 0.3530 1 Cl Cl4 2 0.0905 0.2500 0.9476 1 ]
ALEX_PBE
agm004534322
Nd2ErGa3Rh4
data_[Nd2Er1Ga3Rh4] 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 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2876] _cell_length_b [4.2876] _cell_length_c [10.8757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2ErGa3Rh4] _chemical_formula_sum '[Nd2 Er1 Ga3 Rh4]' _cell_volume [199.9298] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.2225 1 Er Er1 1 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.8827 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.6516 1 Rh Rh5 1 0.0000 0.0000 0.0000 1 Rh Rh6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004851046
LiAc2NpN4
data_[Li4Ac8Np4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Np 1.3600 1.7500 1.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.5534] _cell_length_b [9.9379] _cell_length_c [7.6797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [LiAc2NpN4] _chemical_formula_sum '[Li4 Ac8 Np4 N16]' _cell_volume [576.4743] _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 0.6252 1 Ac Ac1 8 0.2500 0.2500 0.3293 1 Np Np2 4 0.0000 0.0000 0.0795 1 N N3 8 0.0000 0.2072 0.0815 1 N N4 8 0.2410 0.0000 0.2382 1 ]
ALEX_PBE
agm006096851
Mg5AlAg6
data_[Mg10Al2Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6456] _cell_length_b [6.7592] _cell_length_c [13.8423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg5AlAg6] _chemical_formula_sum '[Mg10 Al2 Ag12]' _cell_volume [434.6525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.3356 1 Mg Mg1 4 0.0000 0.5000 0.3281 1 Mg Mg2 2 0.0000 0.5000 0.0000 1 Al Al3 2 0.0000 0.0000 0.0000 1 Ag Ag4 8 0.0000 0.2423 0.1623 1 Ag Ag5 4 0.0000 0.2653 0.5000 1 ]
ALEX_PBE
agm004153904
ReP2Au
data_[Re1P2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0775] _cell_length_b [4.0426] _cell_length_c [4.9981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ReP2Au] _chemical_formula_sum '[Re1 P2 Au1]' _cell_volume [62.1823] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.5000 1 P P2 1 0.5000 0.0000 0.0000 1 Au Au3 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002991168
Li(CaP)2
data_[Li2Ca4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.2299] _cell_length_b [8.2299] _cell_length_c [3.3190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li(CaP)2] _chemical_formula_sum '[Li2 Ca4 P4]' _cell_volume [224.8007] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.1343 0.3657 0.0000 1 P P2 4 0.1673 0.6673 0.5000 1 ]
OQMD
1723026
YbMnTl2O6
data_[Yb3Mn3Tl6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5983] _cell_length_b [5.5983] _cell_length_c [13.6889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [YbMnTl2O6] _chemical_formula_sum '[Yb3 Mn3 Tl6 O18]' _cell_volume [371.5402] _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 [ Yb Yb0 3 -0.0000 0.0000 0.5000 1 Mn Mn1 3 0.0000 0.0000 0.0000 1 Tl Tl2 6 0.0000 0.0000 0.2354 1 O O3 18 0.0295 0.2911 0.0817 1 ]
ALEX_PBE
agm001233487
Zr2RePd
data_[Zr2Re1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6716] _cell_length_b [4.6716] _cell_length_c [3.3696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2RePd] _chemical_formula_sum '[Zr2 Re1 Pd1]' _cell_volume [73.5368] _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 [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Re Re1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 ]
OQMD
390910
RbPr2Np
data_[Rb4Pr8Np4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5544] _cell_length_b [8.5544] _cell_length_c [8.5544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbPr2Np] _chemical_formula_sum '[Rb4 Pr8 Np4]' _cell_volume [625.9835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Pr Pr1 8 0.2500 0.2500 0.2500 1 Np Np2 4 0.0000 0.0000 0.5000 1 ]