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8.78k
OQMD
558147
KHoZr2
data_[K4Ho4Zr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7372] _cell_length_b [7.7372] _cell_length_c [7.7372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KHoZr2] _chemical_formula_sum '[K4 Ho4 Zr8]' _cell_volume [463.1897] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Zr Zr2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006080129
Ca(Ho2S3)2
data_[Ca4Ho16S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8702] _cell_length_b [12.8501] _cell_length_c [19.9398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ca(Ho2S3)2] _chemical_formula_sum '[Ca4 Ho16 S24]' _cell_volume [991.6491] _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 0.1568 0.7500 1 Ho Ho1 8 0.0000 0.0939 0.1306 1 Ho Ho2 8 0.0000 0.3627 0.0410 1 S S3 8 0.0000 0.2705 0.5860 1 S S4 8 0.0000 0.4550 0.1634 1 S S5 4 0.0000 0.0000 0.0000 1 S S6 4 0.0000 0.1872 0.2500 1 ]
ALEX_PBE
agm005136288
Mg5Cd(InNi)2
data_[Mg10Cd2In4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6857] _cell_length_b [9.6857] _cell_length_c [4.1444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg5Cd(InNi)2] _chemical_formula_sum '[Mg10 Cd2 In4 Ni4]' _cell_volume [388.8046] _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 8 0.0772 0.7893 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.5000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 In In3 4 0.1721 0.3279 0.0000 1 Ni Ni4 4 0.1185 0.6185 0.0000 1 ]
ALEX_PBE
agm001074323
La4Bi2Sb
data_[La8Bi4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8574] _cell_length_b [5.8574] _cell_length_c [17.0196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La4Bi2Sb] _chemical_formula_sum '[La8 Bi4 Sb2]' _cell_volume [583.9307] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.1808 1 La La1 4 0.0000 0.5000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.3709 1 Sb Sb3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001077908
V4Tc2Ni
data_[V8Tc4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2571] _cell_length_b [4.2571] _cell_length_c [12.3131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V4Tc2Ni] _chemical_formula_sum '[V8 Tc4 Ni2]' _cell_volume [223.1447] _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 [ V V0 4 0.0000 0.0000 0.1933 1 V V1 4 0.0000 0.5000 0.0000 1 Tc Tc2 4 0.0000 0.0000 0.3774 1 Ni Ni3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005797879
KTlS4
data_[K1Tl1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.6680] _cell_length_b [4.9358] _cell_length_c [7.6493] _cell_angle_alpha [85.1453] _cell_angle_beta [76.9035] _cell_angle_gamma [88.9369] _symmetry_Int_Tables_number [1] _chemical_formula_structural [KTlS4] _chemical_formula_sum '[K1 Tl1 S4]' _cell_volume [171.0448] _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 0.2133 0.5114 0.0324 1 Tl Tl1 1 0.2964 0.9853 0.4551 1 S S2 1 0.6947 0.0376 0.7875 1 S S3 1 0.7183 0.0088 0.0533 1 S S4 1 0.7764 0.5113 0.4491 1 S S5 1 0.8155 0.4619 0.7115 1 ]
OQMD
1050522
SrCoSeO
data_[Sr8Co8Se8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.1636] _cell_length_b [7.3139] _cell_length_c [12.5014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [SrCoSeO] _chemical_formula_sum '[Sr8 Co8 Se8 O8]' _cell_volume [655.0014] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2465 0.0454 0.7367 1 Co Co1 8 0.0455 0.6948 0.4318 1 Se Se2 8 0.2440 0.0666 0.9952 1 O O3 8 0.0093 0.7089 0.2798 1 ]
OQMD
823091
NiMoAsOs
data_[Ni4Mo4As4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1134] _cell_length_b [6.1134] _cell_length_c [6.1134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NiMoAsOs] _chemical_formula_sum '[Ni4 Mo4 As4 Os4]' _cell_volume [228.4833] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.2500 0.2500 0.7500 1 As As2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003138827
ScBiS2
data_[Sc2Bi2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.9261] _cell_length_b [6.4468] _cell_length_c [8.2167] _cell_angle_alpha [93.5859] _cell_angle_beta [96.7780] _cell_angle_gamma [90.4005] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ScBiS2] _chemical_formula_sum '[Sc2 Bi2 S4]' _cell_volume [206.0882] _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 1 0.2488 0.3372 0.9899 1 Sc Sc1 1 0.7479 0.8286 0.9823 1 Bi Bi2 1 0.1204 0.0313 0.4848 1 Bi Bi3 1 0.6339 0.3897 0.4837 1 S S4 1 0.2121 0.9876 0.8113 1 S S5 1 0.2902 0.6878 0.1464 1 S S6 1 0.7043 0.4742 0.8125 1 S S7 1 0.7942 0.1825 0.1562 1 ]
ALEX_PBE
agm004975167
PmAs2O6F
data_[Pm4As8O24F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.5104] _cell_length_b [10.9887] _cell_length_c [4.6903] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8658] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PmAs2O6F] _chemical_formula_sum '[Pm4 As8 O24 F4]' _cell_volume [623.2144] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.1485 0.2500 1 As As1 8 0.1807 0.4048 0.7068 1 O O2 8 0.0826 0.3039 0.5643 1 O O3 8 0.1534 0.4460 0.0496 1 O O4 8 0.1864 0.1298 0.2470 1 F F5 4 0.0000 0.0672 0.7500 1 ]
ALEX_PBE
agm002704576
InNF2
data_[In4N4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7583] _cell_length_b [5.7583] _cell_length_c [5.7583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InNF2] _chemical_formula_sum '[In4 N4 F8]' _cell_volume [190.9327] _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 [ In In0 4 0.0000 0.0000 0.5000 1 N N1 4 0.0000 0.0000 0.0000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001085650
Ac4Sn2Se
data_[Ac8Sn4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.7372] _cell_length_b [5.7372] _cell_length_c [17.4857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac4Sn2Se] _chemical_formula_sum '[Ac8 Sn4 Se2]' _cell_volume [575.5598] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.1796 1 Ac Ac1 4 0.0000 0.5000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.3708 1 Se Se3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004193756
TaInPb2
data_[Ta1In1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1809] _cell_length_b [3.1809] _cell_length_c [10.0411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaInPb2] _chemical_formula_sum '[Ta1 In1 Pb2]' _cell_volume [101.5973] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5145 1 In In1 1 0.0000 0.0000 0.7172 1 Pb Pb2 1 0.0000 0.0000 0.2887 1 Pb Pb3 1 0.5000 0.5000 0.9796 1 ]
ALEX_PBE
agm001420510
CaTiH2Rh
data_[Ca1Ti1H2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7027] _cell_length_b [3.7027] _cell_length_c [6.0905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTiH2Rh] _chemical_formula_sum '[Ca1 Ti1 H2 Rh1]' _cell_volume [83.5005] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 H H2 2 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003880762
Ca2TePb
data_[Ca4Te2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.3632] _cell_length_b [3.9686] _cell_length_c [5.2195] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ca2TePb] _chemical_formula_sum '[Ca4 Te2 Pb2]' _cell_volume [252.0921] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.2531 0.5000 0.3596 1 Ca Ca1 2 0.4936 0.5000 0.8851 1 Te Te2 2 0.2603 0.0000 0.8746 1 Pb Pb3 2 0.4930 0.0000 0.3807 1 ]
OQMD
1232148
Ca2Co
data_[Ca4Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.8521] _cell_length_b [6.8521] _cell_length_c [3.7032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ca2Co] _chemical_formula_sum '[Ca4 Co2]' _cell_volume [173.8692] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2140 0.7860 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003988642
La2IrW
data_[La8Ir4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0078] _cell_length_b [7.0078] _cell_length_c [7.0078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [La2IrW] _chemical_formula_sum '[La8 Ir4 W4]' _cell_volume [344.1472] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 La La1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.2500 0.2500 0.7500 1 W W3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004294179
KTeAs2
data_[K2Te2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.3111] _cell_length_b [3.8166] _cell_length_c [6.6543] _cell_angle_alpha [90.0000] _cell_angle_beta [116.2364] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KTeAs2] _chemical_formula_sum '[K2 Te2 As4]' _cell_volume [257.6681] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.4602 0.0000 0.4868 1 Te Te1 2 0.1990 0.5000 0.0435 1 As As2 2 0.0033 0.0000 0.0848 1 As As3 2 0.3375 0.0000 0.8850 1 ]
OQMD
1611523
Ba2Ag2SeSF2
data_[Ba2Ag2Se1S1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3159] _cell_length_b [4.3159] _cell_length_c [9.3471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ba2Ag2SeSF2] _chemical_formula_sum '[Ba2 Ag2 Se1 S1 F2]' _cell_volume [174.1071] _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 0.8314 1 Ba Ba1 1 0.5000 0.5000 0.1621 1 Ag Ag2 2 0.0000 0.5000 0.5068 1 Se Se3 1 0.0000 0.0000 0.3209 1 S S4 1 0.5000 0.5000 0.6779 1 F F5 2 0.0000 0.5000 0.9970 1 ]
ALEX_PBE
agm004986419
Pm2CrAsO6
data_[Pm2Cr1As1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.6368] _cell_length_b [5.6368] _cell_length_c [4.2911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Pm2CrAsO6] _chemical_formula_sum '[Pm2 Cr1 As1 O6]' _cell_volume [136.3434] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.0179 1 Cr Cr1 1 0.5000 0.5000 0.6404 1 As As2 1 0.0000 0.0000 0.6065 1 O O3 4 0.2558 0.2558 0.7036 1 O O4 1 0.0000 0.0000 0.1823 1 O O5 1 0.5000 0.5000 0.1672 1 ]
ALEX_PBE
agm005139924
La5In2AgRh2
data_[La10In4Ag2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [12.1694] _cell_length_b [12.1694] _cell_length_c [3.8459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La5In2AgRh2] _chemical_formula_sum '[La10 In4 Ag2 Rh4]' _cell_volume [569.5642] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0686 0.7932 0.5000 1 La La1 2 0.0000 0.5000 0.5000 1 In In2 4 0.1812 0.3188 0.0000 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 Rh Rh4 4 0.1363 0.6363 0.0000 1 ]
OQMD
374549
KSm2Au
data_[K4Sm8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6461] _cell_length_b [7.6461] _cell_length_c [7.6461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KSm2Au] _chemical_formula_sum '[K4 Sm8 Au4]' _cell_volume [447.0194] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Sm Sm1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003661145
Pr4Er5Al
data_[Pr8Er10Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [10.7467] _cell_length_b [10.7467] _cell_length_c [5.6946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Pr4Er5Al] _chemical_formula_sum '[Pr8 Er10 Al2]' _cell_volume [657.6747] _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 8 0.0000 0.3097 0.4564 1 Er Er1 8 0.1808 0.8192 0.9646 1 Er Er2 2 0.0000 0.0000 0.6561 1 Al Al3 2 0.0000 0.0000 0.1700 1 ]
MP
mp-1101197
VPHO5
data_[V2P2H2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2219] _cell_length_b [5.2557] _cell_length_c [7.3568] _cell_angle_alpha [105.9354] _cell_angle_beta [108.8340] _cell_angle_gamma [98.9770] _symmetry_Int_Tables_number [2] _chemical_formula_structural [VPHO5] _chemical_formula_sum '[V2 P2 H2 O10]' _cell_volume [176.9836] _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 [ V V0 1 0.0000 0.0000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 P P2 2 0.3280 0.6615 0.7706 1 H H3 2 0.3423 0.9991 0.3250 1 O O4 2 0.1261 0.6960 0.8847 1 O O5 2 0.1345 0.9578 0.2735 1 O O6 2 0.2573 0.3557 0.6386 1 O O7 2 0.2971 0.8390 0.6298 1 O O8 2 0.3664 0.2495 0.0750 1 ]
OQMD
1735874
CdH2SO5
data_[Cd2H4S2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1661] _cell_length_b [5.3026] _cell_length_c [7.6460] _cell_angle_alpha [70.8424] _cell_angle_beta [72.1171] _cell_angle_gamma [89.3954] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CdH2SO5] _chemical_formula_sum '[Cd2 H4 S2 O10]' _cell_volume [187.3433] _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 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.0000 0.5000 1 H H2 2 0.0523 0.2151 0.2969 1 H H3 2 0.1589 0.6284 0.8007 1 S S4 2 0.3893 0.6336 0.2417 1 O O5 2 0.0970 0.8125 0.7553 1 O O6 2 0.2726 0.3548 0.3711 1 O O7 2 0.2885 0.8273 0.3419 1 O O8 2 0.3056 0.3586 0.8055 1 O O9 2 0.3145 0.7038 0.0613 1 ]
OQMD
561008
AcPmTi2
data_[Ac4Pm4Ti8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4625] _cell_length_b [7.4625] _cell_length_c [7.4625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcPmTi2] _chemical_formula_sum '[Ac4 Pm4 Ti8]' _cell_volume [415.5788] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Ti Ti2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005096159
CsHoFeBr6
data_[Cs1Ho1Fe1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.0985] _cell_length_b [7.0985] _cell_length_c [8.1909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsHoFeBr6] _chemical_formula_sum '[Cs1 Ho1 Fe1 Br6]' _cell_volume [357.4387] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.3333 0.6667 0.0000 1 Ho Ho1 1 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.6667 0.3333 0.5000 1 Br Br3 6 0.3486 0.0484 0.6909 1 ]
ALEX_PBE
agm001928495
Pu2BrO
data_[Pu6Br3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5995] _cell_length_b [3.5995] _cell_length_c [22.0159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2BrO] _chemical_formula_sum '[Pu6 Br3 O3]' _cell_volume [247.0345] _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 [ Pu Pu0 6 0.0000 0.0000 0.2720 1 Br Br1 3 -0.0000 -0.0000 0.5000 1 O O2 3 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002155532
KAsSe2
data_[K8As8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.5516] _cell_length_b [8.0883] _cell_length_c [17.5571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [KAsSe2] _chemical_formula_sum '[K8 As8 Se16]' _cell_volume [930.3678] _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 [ K K0 8 0.2135 0.2321 0.4299 1 As As1 8 0.2498 0.1425 0.1911 1 Se Se2 8 0.0626 0.5191 0.7899 1 Se Se3 8 0.1508 0.0139 0.0765 1 ]
ALEX_PBE
agm003303663
Pm2Al2Zn3
data_[Pm4Al4Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3601] _cell_length_b [20.8468] _cell_length_c [3.3797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm2Al2Zn3] _chemical_formula_sum '[Pm4 Al4 Zn6]' _cell_volume [307.1882] _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 0.0000 0.3493 0.0000 1 Al Al1 4 0.0000 0.2170 0.5000 1 Zn Zn2 4 0.0000 0.0639 0.5000 1 Zn Zn3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002948918
Ti(MoBr)2
data_[Ti2Mo4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3969] _cell_length_b [4.3969] _cell_length_c [10.3848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti(MoBr)2] _chemical_formula_sum '[Ti2 Mo4 Br4]' _cell_volume [200.7667] _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 [ Ti Ti0 2 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.0000 0.5000 0.2500 1 Br Br2 4 0.0000 0.0000 0.3636 1 ]
ALEX_PBE
agm004800428
DyGa4Ni2Ir
data_[Dy3Ga12Ni6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1228] _cell_length_b [4.1228] _cell_length_c [26.3226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyGa4Ni2Ir] _chemical_formula_sum '[Dy3 Ga12 Ni6 Ir3]' _cell_volume [387.4808] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.1280 1 Ga Ga2 6 0.0000 0.0000 0.4002 1 Ni Ni3 6 0.0000 0.0000 0.2312 1 Ir Ir4 3 -0.0000 -0.0000 0.5000 1 ]
MP
mp-680383
V17Ge31
data_[V68Ge124] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4n2] _cell_length_a [5.9242] _cell_length_b [5.9242] _cell_length_c [84.0630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [118] _chemical_formula_structural [V17Ge31] _chemical_formula_sum '[V68 Ge124]' _cell_volume [2950.2621] _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 0.0597 1 V V1 4 0.0000 0.0000 0.1167 1 V V2 4 0.0000 0.0000 0.1768 1 V V3 4 0.0000 0.0000 0.2358 1 V V4 4 0.0000 0.0000 0.2932 1 V V5 4 0.0000 0.0000 0.3536 1 V V6 4 0.0000 0.0000 0.4120 1 V V7 4 0.0000 0.0000 0.4698 1 V V8 4 0.0000 0.5000 0.0152 1 V V9 4 0.0000 0.5000 0.0739 1 V V10 4 0.0000 0.5000 0.1314 1 V V11 4 0.0000 0.5000 0.1918 1 V V12 4 0.0000 0.5000 0.5451 1 V V13 4 0.0000 0.5000 0.6022 1 V V14 4 0.0000 0.5000 0.6616 1 V V15 4 0.0000 0.5000 0.7215 1 V V16 2 0.0000 0.0000 0.0000 1 V V17 2 0.0000 0.5000 0.2500 1 Ge Ge18 8 0.1581 0.7633 0.1530 1 Ge Ge19 8 0.1584 0.2944 0.0410 1 Ge Ge20 8 0.1585 0.2458 0.3305 1 Ge Ge21 8 0.1585 0.2229 0.9753 1 Ge Ge22 8 0.1585 0.2013 0.6204 1 Ge Ge23 8 0.1586 0.7414 0.5082 1 Ge Ge24 8 0.1587 0.7897 0.7978 1 Ge Ge25 8 0.1588 0.7190 0.8634 1 Ge Ge26 8 0.1589 0.2724 0.6859 1 Ge Ge27 8 0.1590 0.6947 0.2183 1 Ge Ge28 8 0.1595 0.8105 0.4430 1 Ge Ge29 8 0.1610 0.3139 0.3956 1 Ge Ge30 8 0.1625 0.1808 0.2658 1 Ge Ge31 8 0.1648 0.6768 0.5729 1 Ge Ge32 8 0.1665 0.8265 0.0886 1 Ge Ge33 4 0.1699 0.3301 0.7500 1 ]
ALEX_PBE
agm002245573
VPt3Se4
data_[V1Pt3Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.8093] _cell_length_b [5.8093] _cell_length_c [5.8093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [VPt3Se4] _chemical_formula_sum '[V1 Pt3 Se4]' _cell_volume [196.0477] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1 Pt Pt1 3 0.0000 0.0000 0.5000 1 Se Se2 4 0.2408 0.2408 0.2408 1 ]
ALEX_PBE
agm003457007
Na(PPd2)2
data_[Na2P4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.1770] _cell_length_b [12.9272] _cell_length_c [4.1622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na(PPd2)2] _chemical_formula_sum '[Na2 P4 Pd8]' _cell_volume [224.7466] _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 P P1 4 0.0000 0.4139 0.5000 1 Pd Pd2 4 0.0000 0.1731 0.5000 1 Pd Pd3 4 0.0000 0.3298 0.0000 1 ]
ALEX_PBE
agm003155298
CsCdPd
data_[Cs2Cd2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8710] _cell_length_b [3.8710] _cell_length_c [12.8509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CsCdPd] _chemical_formula_sum '[Cs2 Cd2 Pd2]' _cell_volume [192.5638] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.9979 1 Cd Cd1 2 0.0000 0.0000 0.2642 1 Pd Pd2 2 0.0000 0.0000 0.7379 1 ]
ALEX_SCAN
agm002157150
Li5Zn
data_[Li10Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7063] _cell_length_b [2.9248] _cell_length_c [14.9276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Li5Zn] _chemical_formula_sum '[Li10 Zn2]' _cell_volume [205.4811] _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 0.4564 1 Li Li1 2 0.0000 0.0000 0.7689 1 Li Li2 2 0.5000 0.0000 0.0040 1 Li Li3 2 0.5000 0.0000 0.3324 1 Li Li4 2 0.5000 0.0000 0.6586 1 Zn Zn5 2 0.0000 0.0000 0.1130 1 ]
ALEX_PBE
agm002330067
Sr(AsRu)2
data_[Sr2As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3476] _cell_length_b [4.3476] _cell_length_c [10.0463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Sr(AsRu)2] _chemical_formula_sum '[Sr2 As4 Ru4]' _cell_volume [189.8884] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.2463 1 As As1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.6230 1 Ru Ru3 2 0.0000 0.0000 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.8803 1 ]
ALEX_PBE
agm006059528
Mn3NiRh4
data_[Mn3Ni1Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5025] _cell_length_b [3.9101] _cell_length_c [7.8701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mn3NiRh4] _chemical_formula_sum '[Mn3 Ni1 Rh4]' _cell_volume [107.7823] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.5000 0.0000 0.2390 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.5000 0.5000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.2466 1 Rh Rh4 1 0.0000 0.0000 0.0000 1 Rh Rh5 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002007141
PuMg2Sc
data_[Pu3Mg6Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1097] _cell_length_b [3.1097] _cell_length_c [35.9000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PuMg2Sc] _chemical_formula_sum '[Pu3 Mg6 Sc3]' _cell_volume [300.6413] _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 [ Pu Pu0 3 -0.0000 -0.0000 0.5000 1 Mg Mg1 6 0.0000 0.0000 0.0858 1 Sc Sc2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003478709
Pr2TlCd5
data_[Pr4Tl2Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.6285] _cell_length_b [6.6285] _cell_length_c [9.6399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr2TlCd5] _chemical_formula_sum '[Pr4 Tl2 Cd10]' _cell_volume [423.5453] _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 0.5000 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 Cd Cd2 8 0.2500 0.2500 0.2500 1 Cd Cd3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005135401
Y2Al2CdPd5
data_[Y4Al4Cd2Pd10] 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 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.0349] _cell_length_b [10.0349] _cell_length_c [3.6792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2Al2CdPd5] _chemical_formula_sum '[Y4 Al4 Cd2 Pd10]' _cell_volume [370.4919] _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 0.1787 0.3213 0.0000 1 Al Al1 4 0.1185 0.6185 0.0000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.0659 0.7860 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001549848
Ba2HfAsCl
data_[Ba2Hf1As1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4534] _cell_length_b [6.4534] _cell_length_c [5.1434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2HfAsCl] _chemical_formula_sum '[Ba2 Hf1 As1 Cl1]' _cell_volume [214.2049] _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 2 0.0000 0.5000 0.0000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1251732
Zn2As2O
data_[Zn8As8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [12.2462] _cell_length_b [5.1602] _cell_length_c [5.3659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Zn2As2O] _chemical_formula_sum '[Zn8 As8 O4]' _cell_volume [339.0867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.1353 0.2486 0.2925 1 As As1 8 0.1363 0.2529 0.7744 1 O O2 4 0.0000 0.2205 0.9597 1 ]
ALEX_PBE
agm002925766
H2RhC2
data_[H4Rh2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.1115] _cell_length_b [3.1115] _cell_length_c [7.3971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [H2RhC2] _chemical_formula_sum '[H4 Rh2 C4]' _cell_volume [71.6129] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0000 0.5000 0.2500 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.4062 1 ]
ALEX_PBE
agm004023405
ZrRhPb2
data_[Zr4Rh4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1135] _cell_length_b [7.1135] _cell_length_c [7.1135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrRhPb2] _chemical_formula_sum '[Zr4 Rh4 Pb8]' _cell_volume [359.9492] _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 Rh Rh1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003483847
Li6LaAg2
data_[Li6La1Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1700] _cell_length_b [4.1700] _cell_length_c [10.9677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li6LaAg2] _chemical_formula_sum '[Li6 La1 Ag2]' _cell_volume [190.7140] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.2930 1 Li Li1 1 0.0000 0.0000 0.5000 1 Li Li2 1 0.5000 0.5000 0.5000 1 La La3 1 0.0000 0.0000 0.0000 1 Ag Ag4 2 0.5000 0.5000 0.1317 1 ]
OQMD
541237
DyZnRe2
data_[Dy4Zn4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4668] _cell_length_b [6.4668] _cell_length_c [6.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyZnRe2] _chemical_formula_sum '[Dy4 Zn4 Re8]' _cell_volume [270.4399] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003726331
DyTmCd3
data_[Dy4Tm4Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.6912] _cell_length_b [5.6912] _cell_length_c [21.7595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [DyTmCd3] _chemical_formula_sum '[Dy4 Tm4 Cd12]' _cell_volume [704.7760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.5000 0.7500 1 Tm Tm2 4 0.0000 0.5000 0.1672 1 Cd Cd3 8 0.0000 0.2531 0.8763 1 Cd Cd4 4 0.0000 0.0000 0.2831 1 ]
ALEX_PBE
agm005830664
Tb2HoC2
data_[Tb8Ho4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5259] _cell_length_b [5.1356] _cell_length_c [7.3224] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9992] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2HoC2] _chemical_formula_sum '[Tb8 Ho4 C8]' _cell_volume [407.3001] _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 0.0071 0.0000 0.7306 1 Tb Tb1 4 0.1632 0.5000 0.5699 1 Ho Ho2 4 0.1551 0.5000 0.0961 1 C C3 4 0.0014 0.5000 0.7636 1 C C4 4 0.1675 0.0000 0.5890 1 ]
ALEX_PBE
agm004923257
Rb2CePuO6
data_[Rb8Ce4Pu4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7255] _cell_length_b [8.7255] _cell_length_c [8.7255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2CePuO6] _chemical_formula_sum '[Rb8 Ce4 Pu4 O24]' _cell_volume [664.3087] _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 8 0.2500 0.2500 0.2500 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Pu Pu2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2609 1 ]
ALEX_PBE
agm004423548
AlTeAs2
data_[Al2Te2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.6872] _cell_length_b [5.7184] _cell_length_c [9.1523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [AlTeAs2] _chemical_formula_sum '[Al2 Te2 As4]' _cell_volume [192.9762] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.7753 1 Te Te1 2 0.0000 0.0000 0.5547 1 As As2 2 0.0000 0.0000 0.9877 1 As As3 2 0.0000 0.5000 0.1823 1 ]
ALEX_PBE
agm003494439
La6AgAu2
data_[La12Ag2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7162] _cell_length_b [8.0635] _cell_length_c [12.5433] _cell_angle_alpha [90.0000] _cell_angle_beta [121.8632] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [La6AgAu2] _chemical_formula_sum '[La12 Ag2 Au4]' _cell_volume [576.9282] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0988 0.0590 0.2657 1 La La1 4 0.2192 0.6497 0.0534 1 La La2 4 0.4343 0.2089 0.0733 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 Au Au4 4 0.3532 0.1123 0.7727 1 ]
OQMD
417922
Ba2IrPd
data_[Ba8Ir4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6761] _cell_length_b [7.6761] _cell_length_c [7.6761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2IrPd] _chemical_formula_sum '[Ba8 Ir4 Pd4]' _cell_volume [452.2898] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002878503
OsPdPb2
data_[Os4Pd4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2221] _cell_length_b [6.2221] _cell_length_c [12.2314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [OsPdPb2] _chemical_formula_sum '[Os4 Pd4 Pb8]' _cell_volume [473.5382] _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 [ Os Os0 4 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.0000 0.5000 1 Pb Pb2 8 0.2382 0.2500 0.1250 1 ]
ALEX_PBE
agm004922779
Ac2CuMoO6
data_[Ac4Cu2Mo2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2889] _cell_length_b [5.5796] _cell_length_c [5.7975] _cell_angle_alpha [90.0000] _cell_angle_beta [123.0431] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2CuMoO6] _chemical_formula_sum '[Ac4 Cu2 Mo2 O12]' _cell_volume [278.9944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2467 0.5000 0.7327 1 Cu Cu1 2 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 O O3 8 0.0533 0.2498 0.3078 1 O O4 4 0.2269 0.5000 0.1374 1 ]
OQMD
1611318
Ce2CrCo(AsO)2
data_[Ce2Cr1Co1As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1578] _cell_length_b [4.1578] _cell_length_c [8.7081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2CrCo(AsO)2] _chemical_formula_sum '[Ce2 Cr1 Co1 As2 O2]' _cell_volume [150.5367] _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 0.1372 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Co Co2 1 0.5000 0.5000 0.5000 1 As As3 2 0.0000 0.5000 0.6593 1 O O4 1 0.0000 0.0000 0.0000 1 O O5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003591774
Pa(SiNi)4
data_[Pa2Si8Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.7666] _cell_length_b [7.7666] _cell_length_c [4.3665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Pa(SiNi)4] _chemical_formula_sum '[Pa2 Si8 Ni8]' _cell_volume [263.3900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Si Si1 8 0.1082 0.6243 0.5000 1 Ni Ni2 8 0.1806 0.3192 0.5000 1 ]
ALEX_PBE
agm004734842
Ac8CoNi3Cl4
data_[Ac24Co3Ni9Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5567] _cell_length_b [8.5567] _cell_length_c [23.7832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac8CoNi3Cl4] _chemical_formula_sum '[Ac24 Co3 Ni9 Cl12]' _cell_volume [1508.0337] _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 [ Ac Ac0 18 0.0052 0.5026 0.2333 1 Ac Ac1 6 0.0000 0.0000 0.2334 1 Co Co2 3 0.0000 0.0000 0.5000 1 Ni Ni3 9 0.0000 0.5000 0.5000 1 Cl Cl4 9 0.0000 0.5000 0.0000 1 Cl Cl5 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_PBE
agm004353503
InSi2Se
data_[In2Si4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9177] _cell_length_b [3.9177] _cell_length_c [10.9305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [InSi2Se] _chemical_formula_sum '[In2 Si4 Se2]' _cell_volume [167.7687] _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 [ In In0 2 0.0000 0.5000 0.2500 1 Si Si1 2 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.5000 0.7500 1 Se Se3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004911564
CsSr2TlF8
data_[Cs1Sr2Tl1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4239] _cell_length_b [8.2465] _cell_length_c [5.9791] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1770] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CsSr2TlF8] _chemical_formula_sum '[Cs1 Sr2 Tl1 F8]' _cell_volume [216.8609] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.0000 1 Sr Sr1 2 0.0000 0.2473 0.5000 1 Tl Tl2 1 0.5000 0.0000 0.0000 1 F F3 4 0.4672 0.1958 0.2577 1 F F4 2 0.0443 0.5000 0.2926 1 F F5 2 0.0526 0.0000 0.7754 1 ]
ALEX_PBE
agm003980822
In3Au
data_[In6Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.1345] _cell_length_b [8.7290] _cell_length_c [3.6076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [In3Au] _chemical_formula_sum '[In6 Au2]' _cell_volume [193.1815] _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 [ In In0 4 0.2500 0.2500 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005984854
Tl7TeSe3
data_[Tl14Te2Se6] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3836] _cell_length_b [11.2369] _cell_length_c [7.2503] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2681] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl7TeSe3] _chemical_formula_sum '[Tl14 Te2 Se6]' _cell_volume [744.0825] _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 8 0.1753 0.2195 0.6951 1 Tl Tl1 4 0.1672 0.0000 0.2017 1 Tl Tl2 2 0.0000 0.5000 0.0000 1 Te Te3 2 0.0000 0.5000 0.5000 1 Se Se4 4 0.0000 0.2193 0.0000 1 Se Se5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003914017
TaMn2W
data_[Ta1Mn2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1495] _cell_length_b [4.1157] _cell_length_c [4.4256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TaMn2W] _chemical_formula_sum '[Ta1 Mn2 W1]' _cell_volume [57.3660] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 Mn Mn2 1 0.5000 0.0000 0.5000 1 W W3 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003510129
Pm2Pr7Er
data_[Pm4Pr14Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.8561] _cell_length_b [17.0340] _cell_length_c [5.5570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pm2Pr7Er] _chemical_formula_sum '[Pm4 Pr14 Er2]' _cell_volume [838.2965] _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 8 0.1809 0.8897 0.5000 1 Pr Pr1 4 0.0000 0.2157 0.0000 1 Pm Pm2 4 0.0000 0.2951 0.5000 1 Pr Pr3 2 0.0000 0.5000 0.5000 1 Er Er4 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-318347
CaNb
data_[Ca2Nb2] 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 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.6806] _cell_length_b [3.8571] _cell_length_c [3.8571] _cell_angle_alpha [90.0000] _cell_angle_beta [125.2644] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CaNb] _chemical_formula_sum '[Ca2 Nb2]' _cell_volume [81.1486] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9800 1 Nb Nb1 2 0.2500 0.0000 0.7500 1 ]
ALEX_PBE
agm001179064
PrMg4Cd
data_[Pr4Mg16Cd4] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4907] _cell_length_b [8.4907] _cell_length_c [8.4907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrMg4Cd] _chemical_formula_sum '[Pr4 Mg16 Cd4]' _cell_volume [612.1077] _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 0.2500 0.2500 0.2500 1 Mg Mg1 16 0.1247 0.3753 0.8753 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005534660
Cd5In3
data_[Cd5In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2024] _cell_length_b [3.2024] _cell_length_c [18.9578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd5In3] _chemical_formula_sum '[Cd5 In3]' _cell_volume [194.4145] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.3828 1 Cd Cd1 2 0.5000 0.5000 0.2651 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 In In3 2 0.0000 0.0000 0.1371 1 In In4 1 0.5000 0.5000 0.0000 1 ]
OQMD
372238
ZrTl2Cd
data_[Zr4Tl8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2656] _cell_length_b [7.2656] _cell_length_c [7.2656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrTl2Cd] _chemical_formula_sum '[Zr4 Tl8 Cd4]' _cell_volume [383.5427] _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 Tl Tl1 8 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004596465
Ac6Ru2AuBr3
data_[Ac12Ru4Au2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6008] _cell_length_b [13.1661] _cell_length_c [8.6722] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8811] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Ru2AuBr3] _chemical_formula_sum '[Ac12 Ru4 Au2 Br6]' _cell_volume [830.4521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2427 0.1774 0.1965 1 Ac Ac1 4 0.2100 0.5000 0.1964 1 Ru Ru2 4 0.0000 0.3336 0.0000 1 Au Au3 2 0.0000 0.0000 0.0000 1 Br Br4 4 0.0000 0.1699 0.5000 1 Br Br5 2 0.0000 0.5000 0.5000 1 ]
OQMD
682459
GaAgO3
data_[Ga4Ag4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4190] _cell_length_b [7.6276] _cell_length_c [5.1299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [GaAgO3] _chemical_formula_sum '[Ga4 Ag4 O12]' _cell_volume [212.0371] _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 [ Ga Ga0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0790 0.2500 0.5235 1 O O2 8 0.2089 0.5710 0.2968 1 O O3 4 0.0619 0.7500 0.8635 1 ]
ALEX_PBE
agm003399477
Ac(PrNi)2
data_[Ac2Pr4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9074] _cell_length_b [4.0888] _cell_length_c [5.7931] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1285] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac(PrNi)2] _chemical_formula_sum '[Ac2 Pr4 Ni4]' _cell_volume [272.2705] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.1523 0.5000 0.5922 1 Ni Ni2 4 0.2251 0.5000 0.1064 1 ]
ALEX_PBE
agm003710365
KRhO3
data_[K1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0841] _cell_length_b [3.7779] _cell_length_c [5.8374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [KRhO3] _chemical_formula_sum '[K1 Rh1 O3]' _cell_volume [68.0146] _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 0.5000 0.0000 0.5000 1 Rh Rh1 1 0.5000 0.5000 0.0000 1 O O2 2 0.0000 0.5000 0.2253 1 O O3 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm004940283
Pu2SbPPd6
data_[Pu4Sb2P2Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.5777] _cell_length_b [8.7599] _cell_length_c [8.3901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Pu2SbPPd6] _chemical_formula_sum '[Pu4 Sb2 P2 Pd12]' _cell_volume [409.9425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.2538 0.2396 1 Sb Sb1 2 0.0000 0.0000 0.7856 1 P P2 2 0.0000 0.5000 0.7312 1 Pd Pd3 4 0.0000 0.2531 0.6145 1 Pd Pd4 4 0.2445 0.5000 0.9558 1 Pd Pd5 4 0.2484 0.0000 0.5013 1 ]
ALEX_PBE
agm005913820
Tb2InH2
data_[Tb4In2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8448] _cell_length_b [3.8448] _cell_length_c [11.9146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2InH2] _chemical_formula_sum '[Tb4 In2 H4]' _cell_volume [176.1272] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.3474 1 In In1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm002740331
SiPd2I
data_[Si4Pd8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6811] _cell_length_b [6.6811] _cell_length_c [6.6811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SiPd2I] _chemical_formula_sum '[Si4 Pd8 I4]' _cell_volume [298.2292] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0000 0.0000 0.5000 1 Pd Pd1 8 0.2500 0.2500 0.2500 1 I I2 4 0.0000 0.0000 0.0000 1 ]
MP
mp-1229155
Ag4Hg4S4BrCl3
data_[Ag4Hg4S4Br1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.5388] _cell_length_b [6.9810] _cell_length_c [13.2850] _cell_angle_alpha [89.7305] _cell_angle_beta [89.9493] _cell_angle_gamma [89.8887] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ag4Hg4S4BrCl3] _chemical_formula_sum '[Ag4 Hg4 S4 Br1 Cl3]' _cell_volume [420.9400] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0116 0.2111 0.5443 1 Ag Ag1 1 0.0120 0.7901 0.4574 1 Ag Ag2 1 0.9873 0.2917 0.0437 1 Ag Ag3 1 0.9876 0.7052 0.9498 1 Hg Hg4 1 0.4954 0.1287 0.2621 1 Hg Hg5 1 0.4966 0.8717 0.7395 1 Hg Hg6 1 0.5011 0.6275 0.2441 1 Hg Hg7 1 0.5047 0.3706 0.7574 1 S S8 1 0.4891 0.3628 0.1273 1 S S9 1 0.4918 0.6355 0.8728 1 S S10 1 0.5091 0.1376 0.6236 1 S S11 1 0.5093 0.8612 0.3786 1 Br Br12 1 0.0048 0.8742 0.1278 1 Cl Cl13 1 0.0001 0.1332 0.8700 1 Cl Cl14 1 0.9997 0.6278 0.6297 1 Cl Cl15 1 0.9999 0.3710 0.3721 1 ]
ALEX_PBE
agm005856743
Pb3S2Br
data_[Pb12S8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.6739] _cell_length_b [15.2297] _cell_length_c [6.7265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Pb3S2Br] _chemical_formula_sum '[Pb12 S8 Br4]' _cell_volume [786.1384] _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 [ Pb Pb0 8 0.2449 0.0000 0.0000 1 Pb Pb1 4 0.2500 0.2500 0.2500 1 S S2 8 0.0000 0.1082 0.3547 1 Br Br3 4 0.0000 0.2500 0.8947 1 ]
ALEX_PBE
agm001499144
CaZrPd2Cl
data_[Ca1Zr1Pd2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8385] _cell_length_b [4.8385] _cell_length_c [6.1624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaZrPd2Cl] _chemical_formula_sum '[Ca1 Zr1 Pd2 Cl1]' _cell_volume [144.2702] _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 Zr Zr1 1 0.0000 0.0000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
OQMD
683740
Al16Si2B6O37
data_[Al32Si4B12O74] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7152] _cell_length_b [5.5820] _cell_length_c [15.0494] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9929] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al16Si2B6O37] _chemical_formula_sum '[Al32 Si4 B12 O74]' _cell_volume [1235.4173] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.0035 0.2536 0.2419 1 Al Al1 4 0.0705 0.5000 0.0679 1 Al Al2 4 0.1318 0.0000 0.6636 1 Al Al3 4 0.1767 0.5000 0.3427 1 Al Al4 4 0.1919 0.0000 0.8431 1 Al Al5 4 0.2500 0.2500 0.0000 1 Al Al6 4 0.2500 0.2500 0.5000 1 Si Si7 4 0.0741 0.5000 0.5817 1 B B8 4 0.1018 0.0000 0.1010 1 B B9 4 0.1228 0.5000 0.8813 1 B B10 4 0.1347 0.0000 0.3636 1 O O11 8 0.0628 0.2588 0.6411 1 O O12 8 0.0666 0.2151 0.1324 1 O O13 8 0.1659 0.2124 0.4009 1 O O14 8 0.1811 0.2862 0.8928 1 O O15 4 0.0561 0.5000 0.9502 1 O O16 4 0.0718 0.5000 0.7969 1 O O17 4 0.0754 0.5000 0.2809 1 O O18 4 0.0770 0.0000 0.7792 1 O O19 4 0.0774 0.0000 0.2913 1 O O20 4 0.1669 0.0000 0.0386 1 O O21 4 0.1770 0.5000 0.5439 1 O O22 4 0.1975 0.5000 0.0633 1 O O23 4 0.2046 0.0000 0.5671 1 O O24 4 0.2358 0.0000 0.7335 1 O O25 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002982407
Ba(NiH)2
data_[Ba2Ni4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9275] _cell_length_b [6.9275] _cell_length_c [2.9724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ba(NiH)2] _chemical_formula_sum '[Ba2 Ni4 H4]' _cell_volume [142.6451] _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 Ni Ni1 4 0.1111 0.6111 0.5000 1 H H2 4 0.0901 0.4099 0.0000 1 ]
ALEX_SCAN
agm002516649
LiHgPb3
data_[Li1Hg1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1281] _cell_length_b [5.1281] _cell_length_c [5.1281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiHgPb3] _chemical_formula_sum '[Li1 Hg1 Pb3]' _cell_volume [134.8569] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Pb Pb2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001657744
Rb2NaLiHg
data_[Rb2Na1Li1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.0480] _cell_length_b [7.0480] _cell_length_c [5.3575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2NaLiHg] _chemical_formula_sum '[Rb2 Na1 Li1 Hg1]' _cell_volume [266.1288] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Li Li2 1 0.5000 0.5000 0.5000 1 Hg Hg3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002002946
TmHg2Te
data_[Tm3Hg6Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4764] _cell_length_b [3.4764] _cell_length_c [34.1496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmHg2Te] _chemical_formula_sum '[Tm3 Hg6 Te3]' _cell_volume [357.4174] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.0000 0.0000 1 Hg Hg1 6 0.0000 0.0000 0.0874 1 Te Te2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004228093
AlFeP2
data_[Al1Fe1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6385] _cell_length_b [3.6385] _cell_length_c [4.8257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [AlFeP2] _chemical_formula_sum '[Al1 Fe1 P2]' _cell_volume [55.3280] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.1957 1 ]
ALEX_PBE
agm003488373
Nd6CdGa2
data_[Nd12Cd2Ga4] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1302] _cell_length_b [7.3765] _cell_length_c [15.4928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd6CdGa2] _chemical_formula_sum '[Nd12 Cd2 Ga4]' _cell_volume [586.2893] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.2545 0.8298 1 Nd Nd1 4 0.0000 0.2373 0.5000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Ga Ga3 4 0.0000 0.0000 0.3319 1 ]
ALEX_PBE
agm004476656
Cs2MgGeI6
data_[Cs8Mg4Ge4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9359] _cell_length_b [11.9359] _cell_length_c [11.9359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2MgGeI6] _chemical_formula_sum '[Cs8 Mg4 Ge4 I24]' _cell_volume [1700.4665] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 I I3 24 0.0000 0.0000 0.2527 1 ]
JARVIS-DFT
JVASP-68615
BeRhPb
data_[Be1Rh1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2277] _cell_length_b [3.2277] _cell_length_c [5.8527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BeRhPb] _chemical_formula_sum '[Be1 Rh1 Pb1]' _cell_volume [52.8059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0625 1 Rh Rh1 1 0.3333 0.6667 0.2741 1 Pb Pb2 1 0.6667 0.3333 0.6635 1 ]
ALEX_SCAN
agm002151866
YGaRh
data_[Y3Ga3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.0693] _cell_length_b [7.0693] _cell_length_c [3.8068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [YGaRh] _chemical_formula_sum '[Y3 Ga3 Rh3]' _cell_volume [164.7574] _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 [ Y Y0 3 0.0000 0.4094 0.0000 1 Ga Ga1 3 0.0000 0.7497 0.5000 1 Rh Rh2 2 0.3333 0.6667 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004787573
LiU(CuSe2)2
data_[Li2U2Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [6.6027] _cell_length_b [6.6695] _cell_length_c [7.2420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [LiU(CuSe2)2] _chemical_formula_sum '[Li2 U2 Cu4 Se8]' _cell_volume [318.9094] _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 U U1 2 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.5000 0.1809 1 Se Se3 8 0.2264 0.2185 0.8204 1 ]
ALEX_PBE
agm005621895
Pm3(SiNi3)2
data_[Pm12Si8Ni24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.9101] _cell_length_b [8.9101] _cell_length_c [8.9101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Pm3(SiNi3)2] _chemical_formula_sum '[Pm12 Si8 Ni24]' _cell_volume [707.3795] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 12 0.0000 0.0000 0.2863 1 Si Si1 8 0.2500 0.2500 0.2500 1 Ni Ni2 24 0.0000 0.3295 0.3295 1 ]
ALEX_PBE
agm001337633
BaSrMgSn
data_[Ba4Sr4Mg4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3484] _cell_length_b [8.3484] _cell_length_c [8.3484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaSrMgSn] _chemical_formula_sum '[Ba4 Sr4 Mg4 Sn4]' _cell_volume [581.8401] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.2500 1 Sr Sr1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005798619
Pr14SmSn
data_[Pr14Sm1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.3348] _cell_length_b [7.3348] _cell_length_c [10.3410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr14SmSn] _chemical_formula_sum '[Pr14 Sm1 Sn1]' _cell_volume [556.3375] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2556 0.2556 0.2425 1 Pr Pr1 2 0.0000 0.5000 0.0000 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Pr Pr3 1 0.0000 0.0000 0.5000 1 Pr Pr4 1 0.5000 0.5000 0.5000 1 Sm Sm5 1 0.0000 0.0000 0.0000 1 Sn Sn6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002487172
LiSn3H
data_[Li1Sn3H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7140] _cell_length_b [4.7140] _cell_length_c [4.7140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiSn3H] _chemical_formula_sum '[Li1 Sn3 H1]' _cell_volume [104.7551] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001307853
PmPuAlSi
data_[Pm4Pu4Al4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1743] _cell_length_b [7.1743] _cell_length_c [7.1743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmPuAlSi] _chemical_formula_sum '[Pm4 Pu4 Al4 Si4]' _cell_volume [369.2600] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.0000 1 Si Si3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005046143
HoAl3ZnAu
data_[Ho4Al12Zn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.6058] _cell_length_b [12.5732] _cell_length_c [5.6806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HoAl3ZnAu] _chemical_formula_sum '[Ho4 Al12 Zn4 Au4]' _cell_volume [471.8071] _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 0.2943 0.2500 1 Al Al1 8 0.2017 0.5000 0.0000 1 Al Al2 4 0.0000 0.1390 0.7500 1 Zn Zn3 4 0.0000 0.0758 0.2500 1 Au Au4 4 0.0000 0.3470 0.7500 1 ]
OQMD
734540
MgV2Bi
data_[Mg4V8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5442] _cell_length_b [6.5442] _cell_length_c [6.5442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgV2Bi] _chemical_formula_sum '[Mg4 V8 Bi4]' _cell_volume [280.2678] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 V V1 4 0.0000 0.0000 0.0000 1 V V2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001591336
Li2BeZnSi
data_[Li2Be1Zn1Si1] 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 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8499] _cell_length_b [4.8499] _cell_length_c [4.4953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2BeZnSi] _chemical_formula_sum '[Li2 Be1 Zn1 Si1]' _cell_volume [105.7361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Be Be1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Si Si3 1 0.5000 0.5000 0.0000 1 ]
OQMD
1010471
LaTaBeFe
data_[La4Ta4Be4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3184] _cell_length_b [6.3184] _cell_length_c [6.3184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaTaBeFe] _chemical_formula_sum '[La4 Ta4 Be4 Fe4]' _cell_volume [252.2438] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.5000 1 Fe Fe3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004464210
MgMo
data_[Mg8Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2565] _cell_length_b [4.4861] _cell_length_c [6.7130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgMo] _chemical_formula_sum '[Mg8 Mo8]' _cell_volume [278.7621] _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 [ Mg Mg0 4 0.1272 0.7500 0.2472 1 Mg Mg1 4 0.1286 0.2500 0.9912 1 Mo Mo2 4 0.1126 0.7500 0.7114 1 Mo Mo3 4 0.1227 0.2500 0.4999 1 ]