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8.78k
ALEX_PBE
agm005596565
SrTlZn
data_[Sr4Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6811] _cell_length_b [4.8914] _cell_length_c [7.9670] _cell_angle_alpha [90.0000] _cell_angle_beta [132.3711] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrTlZn] _chemical_formula_sum '[Sr4 Tl4 Zn4]' _cell_volume [336.3075] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0448 0.5000 0.2951 1 Tl Tl1 4 0.1769 0.0000 0.1129 1 Zn Zn2 4 0.1492 0.0000 0.6926 1 ]
ALEX_PBE
agm005419947
AlPt
data_[Al3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9526] _cell_length_b [4.9526] _cell_length_c [5.0171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlPt] _chemical_formula_sum '[Al3 Pt3]' _cell_volume [123.0619] _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 [ Al Al0 2 0.0000 0.5000 0.5000 1 Al Al1 1 0.5000 0.5000 0.0000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 ]
MP
mp-1226721
CeFeNi4
data_[Ce1Fe1Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9502] _cell_length_b [4.9502] _cell_length_c [4.0617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CeFeNi4] _chemical_formula_sum '[Ce1 Fe1 Ni4]' _cell_volume [86.1950] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.3333 0.6667 0.0000 1 Ni Ni2 3 0.5000 0.0001 0.5000 1 Ni Ni3 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm005547547
MgCo6
data_[Mg4Co24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5604] _cell_length_b [4.7082] _cell_length_c [9.7118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgCo6] _chemical_formula_sum '[Mg4 Co24]' _cell_volume [345.6947] _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 0.2419 0.7500 0.5633 1 Co Co1 8 0.0705 0.5112 0.8076 1 Co Co2 4 0.0664 0.2500 0.5829 1 Co Co3 4 0.0900 0.7500 0.0228 1 Co Co4 4 0.1348 0.2500 0.3516 1 Co Co5 4 0.1834 0.7500 0.2569 1 ]
ALEX_PBE
agm006128602
La5SmP6
data_[La10Sm2P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3599] _cell_length_b [12.7469] _cell_length_c [7.3601] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4761] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5SmP6] _chemical_formula_sum '[La10 Sm2 P12]' _cell_volume [650.9854] _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 0.1669 0.5000 1 La La1 4 0.0000 0.3335 0.0000 1 La La2 2 0.0000 0.5000 0.5000 1 Sm Sm3 2 0.0000 0.0000 0.0000 1 P P4 8 0.2468 0.1645 0.2473 1 P P5 4 0.2463 0.0000 0.7525 1 ]
ALEX_PBE
agm004930788
Dy2SbHRh6
data_[Dy4Sb2H2Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.1717] _cell_length_b [6.2828] _cell_length_c [8.7997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy2SbHRh6] _chemical_formula_sum '[Dy4 Sb2 H2 Rh12]' _cell_volume [341.2088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.2518 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 H H2 2 0.0000 0.5000 0.5000 1 Rh Rh3 8 0.2223 0.2827 0.5000 1 Rh Rh4 4 0.0000 0.5000 0.2806 1 ]
ALEX_PBE
agm005851551
Y9TmTh2
data_[Y9Tm1Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0516] _cell_length_b [5.0516] _cell_length_c [15.1070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y9TmTh2] _chemical_formula_sum '[Y9 Tm1 Th2]' _cell_volume [385.5115] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.1677 1 Y Y1 2 0.0000 0.5000 0.5000 1 Y Y2 2 0.5000 0.5000 0.3326 1 Y Y3 1 0.5000 0.5000 0.0000 1 Tm Tm4 1 0.0000 0.0000 0.0000 1 Th Th5 2 0.0000 0.0000 0.3340 1 ]
ALEX_PBE
agm003498103
Ho6CdRu2
data_[Ho12Cd2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0543] _cell_length_b [5.0041] _cell_length_c [9.3028] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0651] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho6CdRu2] _chemical_formula_sum '[Ho12 Cd2 Ru4]' _cell_volume [459.3460] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0358 0.0000 0.8401 1 Ho Ho1 4 0.1608 0.5000 0.3838 1 Ho Ho2 4 0.2194 0.5000 0.8428 1 Cd Cd3 2 0.0000 0.0000 0.5000 1 Ru Ru4 4 0.1108 0.5000 0.0975 1 ]
ALEX_PBE
agm005529988
Tl2Sb3
data_[Tl4Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.7178] _cell_length_b [6.9063] _cell_length_c [10.1810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tl2Sb3] _chemical_formula_sum '[Tl4 Sb6]' _cell_volume [331.7261] _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 4 0.0000 0.5000 0.2218 1 Sb Sb1 4 0.0000 0.2141 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001444305
RbTaTePt2
data_[Rb1Ta1Te1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1534] _cell_length_b [5.1534] _cell_length_c [5.1461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTaTePt2] _chemical_formula_sum '[Rb1 Ta1 Te1 Pt2]' _cell_volume [136.6676] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003906423
MgTc2Pb
data_[Mg1Tc2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.0912] _cell_length_b [3.0783] _cell_length_c [8.4617] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0750] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MgTc2Pb] _chemical_formula_sum '[Mg1 Tc2 Pb1]' _cell_volume [79.2789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.7272 0.0000 0.5614 1 Tc Tc1 1 0.3325 0.5000 0.7837 1 Tc Tc2 1 0.9096 0.0000 0.9451 1 Pb Pb3 1 0.5308 0.5000 0.2098 1 ]
ALEX_PBE
agm003400264
Ga(HBr)2
data_[Ga2H4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7474] _cell_length_b [3.9400] _cell_length_c [7.4280] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6022] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga(HBr)2] _chemical_formula_sum '[Ga2 H4 Br4]' _cell_volume [236.3410] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.0000 0.0000 1 H H1 4 0.1321 0.5000 0.1167 1 Br Br2 4 0.1828 0.0000 0.7180 1 ]
ALEX_PBE
agm006045733
Cs9KNa4
data_[Cs36K4Na16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [15.9426] _cell_length_b [15.9426] _cell_length_c [20.2744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Cs9KNa4] _chemical_formula_sum '[Cs36 K4 Na16]' _cell_volume [5153.0900] _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 16 0.0609 0.1953 0.5000 1 Cs Cs1 16 0.1462 0.3538 0.2979 1 Cs Cs2 4 0.0000 0.5000 0.0000 1 K K3 4 0.0000 0.0000 0.2500 1 Na Na4 16 0.1752 0.3248 0.0896 1 ]
MP
mp-1179820
Rb2TeH6SeO10
data_[Rb8Te4H24Se4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.9850] _cell_length_b [6.7969] _cell_length_c [11.9614] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8221] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2TeH6SeO10] _chemical_formula_sum '[Rb8 Te4 H24 Se4 O40]' _cell_volume [1088.3303] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1454 0.5003 0.9103 1 Rb Rb1 4 0.3544 0.0129 0.1585 1 Te Te2 2 0.0000 0.0000 0.0000 1 Te Te3 2 0.5000 0.0000 0.5000 1 H H4 4 0.0678 0.0291 0.8273 1 H H5 4 0.1069 0.7482 0.6325 1 H H6 4 0.1351 0.2009 0.1301 1 H H7 4 0.3599 0.2230 0.4130 1 H H8 4 0.3950 0.5636 0.1317 1 H H9 4 0.4400 0.6685 0.4191 1 Se Se10 4 0.2521 0.5021 0.2680 1 O O11 4 0.0266 0.5707 0.3532 1 O O12 4 0.0492 0.7402 0.0596 1 O O13 4 0.1325 0.1180 0.0595 1 O O14 4 0.1558 0.1539 0.7569 1 O O15 4 0.2117 0.7346 0.2510 1 O O16 4 0.3029 0.0571 0.6616 1 O O17 4 0.3362 0.0257 0.8999 1 O O18 4 0.3643 0.0754 0.4114 1 O O19 4 0.4490 0.6424 0.1117 1 O O20 4 0.4894 0.7376 0.9042 1 ]
ALEX_PBE
agm002323620
YRh4
data_[Y2Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.3728] _cell_length_b [6.3728] _cell_length_c [4.0247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [YRh4] _chemical_formula_sum '[Y2 Rh8]' _cell_volume [163.4519] _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 2 0.0000 0.0000 0.0000 1 Rh Rh1 8 0.0963 0.3156 0.5000 1 ]
ALEX_PBE
agm003318060
Na2B2F7
data_[Na4B4F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3487] _cell_length_b [9.1061] _cell_length_c [4.5349] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7660] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2B2F7] _chemical_formula_sum '[Na4 B4 F14]' _cell_volume [337.5181] _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 4 0.0000 0.3156 0.5000 1 B B1 4 0.1740 0.0000 0.9098 1 F F2 8 0.1741 0.1275 0.7432 1 F F3 4 0.2162 0.5000 0.8176 1 F F4 2 0.0000 0.0000 0.0000 1 ]
JARVIS-DFT
JVASP-74728
Be2SiPd
data_[Be2Si1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0456] _cell_length_b [3.0456] _cell_length_c [4.9568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Be2SiPd] _chemical_formula_sum '[Be2 Si1 Pd1]' _cell_volume [45.9765] _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 0.2276 1 Be Be1 1 0.5000 0.5000 0.0133 1 Si Si2 1 0.0000 0.0000 0.7693 1 Pd Pd3 1 0.5000 0.5000 0.4898 1 ]
ALEX_PBE
agm001706966
CsIrI2O
data_[Cs1Ir1I2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1162] _cell_length_b [6.1162] _cell_length_c [3.8209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsIrI2O] _chemical_formula_sum '[Cs1 Ir1 I2 O1]' _cell_volume [142.9323] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005479871
TaCu4Cl
data_[Ta4Cu16Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0186] _cell_length_b [7.0186] _cell_length_c [7.0186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaCu4Cl] _chemical_formula_sum '[Ta4 Cu16 Cl4]' _cell_volume [345.7471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Cu Cu1 16 0.1249 0.1249 0.6249 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003878578
MgBe2W
data_[Mg4Be8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9643] _cell_length_b [5.9643] _cell_length_c [5.9643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgBe2W] _chemical_formula_sum '[Mg4 Be8 W4]' _cell_volume [212.1718] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.0000 0.5000 1 Be Be2 4 0.2500 0.2500 0.7500 1 W W3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001586921
NiAg2MoOs
data_[Ni1Ag2Mo1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5453] _cell_length_b [4.5453] _cell_length_c [4.4378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiAg2MoOs] _chemical_formula_sum '[Ni1 Ag2 Mo1 Os1]' _cell_volume [91.6835] _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 [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005856192
NaDy2Sn9
data_[Na1Dy2Sn9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6911] _cell_length_b [4.6911] _cell_length_c [14.3351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaDy2Sn9] _chemical_formula_sum '[Na1 Dy2 Sn9]' _cell_volume [315.4700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.0000 0.0000 0.3382 1 Sn Sn2 4 0.0000 0.5000 0.1668 1 Sn Sn3 2 0.0000 0.5000 0.5000 1 Sn Sn4 2 0.5000 0.5000 0.3320 1 Sn Sn5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002948314
Ti2InAs2
data_[Ti4In2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3824] _cell_length_b [4.3824] _cell_length_c [10.4438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti2InAs2] _chemical_formula_sum '[Ti4 In2 As4]' _cell_volume [200.5774] _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 4 0.0000 0.5000 0.2500 1 In In1 2 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.3761 1 ]
QE_TB
JQE-870064
MgH2
data_[Mg1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4677] _cell_length_b [3.4677] _cell_length_c [3.9270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MgH2] _chemical_formula_sum '[Mg1 H2]' _cell_volume [40.8957] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.6667 0.3333 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 H H2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm002683131
AgTe2H
data_[Ag4Te8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9176] _cell_length_b [6.9176] _cell_length_c [6.9176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgTe2H] _chemical_formula_sum '[Ag4 Te8 H4]' _cell_volume [331.0251] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Te Te1 8 0.2500 0.2500 0.2500 1 H H2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004841831
Tb2CeScBi4
data_[Tb2Ce1Sc1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7231] _cell_length_b [4.4735] _cell_length_c [7.7479] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb2CeScBi4] _chemical_formula_sum '[Tb2 Ce1 Sc1 Bi4]' _cell_volume [252.4128] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.5000 0.5000 1 Tb Tb1 1 0.5000 0.0000 0.5000 1 Ce Ce2 1 0.0000 0.0000 0.0000 1 Sc Sc3 1 0.5000 0.5000 0.0000 1 Bi Bi4 2 0.2586 0.5000 0.2485 1 Bi Bi5 2 0.2616 0.0000 0.7586 1 ]
ALEX_PBE
agm001625881
Ba2LiSnRh
data_[Ba2Li1Sn1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0928] _cell_length_b [6.0928] _cell_length_c [5.1609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2LiSnRh] _chemical_formula_sum '[Ba2 Li1 Sn1 Rh1]' _cell_volume [191.5807] _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 Li Li1 1 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 Rh Rh3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004355843
HgOsW2
data_[Hg2Os2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2091] _cell_length_b [4.4773] _cell_length_c [9.2625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [HgOsW2] _chemical_formula_sum '[Hg2 Os2 W4]' _cell_volume [133.0853] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.0000 0.0000 1 Os Os1 2 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.5000 0.2391 1 ]
OQMD
1093637
PmPPdO
data_[Pm2P2Pd2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.1232] _cell_length_b [3.3902] _cell_length_c [6.5727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PmPPdO] _chemical_formula_sum '[Pm2 P2 Pd2 O2]' _cell_volume [136.4419] _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 2 0.2500 0.5000 0.8804 1 P P1 2 0.0000 0.5000 0.5000 1 Pd Pd2 2 0.2500 0.0000 0.3816 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005562891
La2Y5Tm2
data_[La2Y5Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2176] _cell_length_b [6.2202] _cell_length_c [9.5226] _cell_angle_alpha [109.0422] _cell_angle_beta [90.0297] _cell_angle_gamma [119.9296] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La2Y5Tm2] _chemical_formula_sum '[La2 Y5 Tm2]' _cell_volume [295.6499] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.4438 0.5530 0.3267 1 Y Y1 2 0.1097 0.8863 0.3296 1 Y Y2 2 0.2230 0.7775 0.6704 1 Y Y3 1 0.0000 0.0000 0.0000 1 Tm Tm4 2 0.3318 0.6668 0.0002 1 ]
ALEX_PBE
agm004709305
KTa4(CuO4)3
data_[K2Ta8Cu6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.7193] _cell_length_b [7.7193] _cell_length_c [7.7193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [KTa4(CuO4)3] _chemical_formula_sum '[K2 Ta8 Cu6 O24]' _cell_volume [459.9772] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Ta Ta1 8 0.2500 0.2500 0.2500 1 Cu Cu2 6 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.2985 0.1909 1 ]
ALEX_PBE
agm005150453
Ba2ErAgO5
data_[Ba8Er4Ag4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.6107] _cell_length_b [14.0320] _cell_length_c [12.0788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba2ErAgO5] _chemical_formula_sum '[Ba8 Er4 Ag4 O20]' _cell_volume [611.9798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3496 0.8006 1 Ba Ba1 4 0.0000 0.4077 0.1810 1 Er Er2 4 0.0000 0.2918 0.5228 1 Ag Ag3 4 0.0000 0.0221 0.9482 1 O O4 4 0.0000 0.0166 0.2814 1 O O5 4 0.0000 0.1263 0.4875 1 O O6 4 0.0000 0.1693 0.9010 1 O O7 4 0.0000 0.2281 0.1370 1 O O8 4 0.0000 0.4395 0.5644 1 ]
ALEX_PBE
agm004730582
Ce4PmTh3S8
data_[Ce12Pm3Th9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0630] _cell_length_b [8.0630] _cell_length_c [19.7457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce4PmTh3S8] _chemical_formula_sum '[Ce12 Pm3 Th9 S24]' _cell_volume [1111.7320] _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 [ Ce Ce0 9 0.0000 0.5000 0.5000 1 Ce Ce1 3 -0.0000 -0.0000 0.5000 1 Pm Pm2 3 0.0000 0.0000 0.0000 1 Th Th3 9 0.0000 0.5000 0.0000 1 S S4 18 0.0015 0.5007 0.7504 1 S S5 6 0.0000 0.0000 0.2491 1 ]
OQMD
392790
LuV2Fe
data_[Lu4V8Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1687] _cell_length_b [6.1687] _cell_length_c [6.1687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuV2Fe] _chemical_formula_sum '[Lu4 V8 Fe4]' _cell_volume [234.7348] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 V V1 8 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004325318
YRe2P
data_[Y1Re2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7242] _cell_length_b [3.7242] _cell_length_c [4.8294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YRe2P] _chemical_formula_sum '[Y1 Re2 P1]' _cell_volume [66.9802] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Re Re1 2 0.0000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002011672
ErLu2V
data_[Er3Lu6V3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3846] _cell_length_b [3.3846] _cell_length_c [31.1905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErLu2V] _chemical_formula_sum '[Er3 Lu6 V3]' _cell_volume [309.4270] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 -0.0000 -0.0000 0.5000 1 Lu Lu1 6 0.0000 0.0000 0.2618 1 V V2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005481073
Cr4SiPb
data_[Cr16Si4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9586] _cell_length_b [6.9586] _cell_length_c [6.9586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cr4SiPb] _chemical_formula_sum '[Cr16 Si4 Pb4]' _cell_volume [336.9464] _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 [ Cr Cr0 16 0.1259 0.1259 0.6259 1 Si Si1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
OQMD
491545
KCe2Ni
data_[K4Ce8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 ] _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 [KCe2Ni] _chemical_formula_sum '[K4 Ce8 Ni4]' _cell_volume [452.2866] _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 0.5000 1 Ce Ce1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005890145
Nd3TmSn2
data_[Nd3Tm1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6304] _cell_length_b [4.6304] _cell_length_c [8.7076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd3TmSn2] _chemical_formula_sum '[Nd3 Tm1 Sn2]' _cell_volume [186.6982] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.6511 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Tm Tm2 1 0.5000 0.5000 0.0000 1 Sn Sn3 2 0.0000 0.5000 0.2757 1 ]
ALEX_PBE
agm004027605
ScAs2Rh
data_[Sc3As6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9143] _cell_length_b [3.9143] _cell_length_c [16.2587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScAs2Rh] _chemical_formula_sum '[Sc3 As6 Rh3]' _cell_volume [215.7322] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 As As1 6 0.0000 0.0000 0.2616 1 Rh Rh2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004970739
Ac2ScPbS6
data_[Ac4Sc2Pb2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8930] _cell_length_b [7.5502] _cell_length_c [12.0703] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5763] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ac2ScPbS6] _chemical_formula_sum '[Ac4 Sc2 Pb2 S12]' _cell_volume [517.2227] _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 0.2864 0.0951 0.2510 1 Sc Sc1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.5000 0.0000 0.0000 1 S S3 4 0.1066 0.0424 0.7387 1 S S4 4 0.2315 0.6986 0.5644 1 S S5 4 0.3657 0.1766 0.5590 1 ]
ALEX_PBE
agm004661397
Ac2Hg(SbRh2)3
data_[Ac2Hg1Sb3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1980] _cell_length_b [4.1980] _cell_length_c [16.6692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2Hg(SbRh2)3] _chemical_formula_sum '[Ac2 Hg1 Sb3 Rh6]' _cell_volume [293.7658] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.5000 0.5000 0.1721 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.3062 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 Rh Rh4 4 0.0000 0.5000 0.3928 1 Rh Rh5 2 0.0000 0.0000 0.1515 1 ]
ALEX_PBE
agm005629928
Cd3(GaCl4)2
data_[Cd6Ga4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0784] _cell_length_b [7.9865] _cell_length_c [6.7430] _cell_angle_alpha [90.0000] _cell_angle_beta [92.1094] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd3(GaCl4)2] _chemical_formula_sum '[Cd6 Ga4 Cl16]' _cell_volume [757.6502] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.2538 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2098 0.5000 0.0244 1 Cl Cl3 8 0.1065 0.2327 0.8328 1 Cl Cl4 4 0.1024 0.0000 0.3399 1 Cl Cl5 4 0.1078 0.5000 0.3680 1 ]
ALEX_PBE
agm001389372
TmZrScRe
data_[Tm4Zr4Sc4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9518] _cell_length_b [6.9518] _cell_length_c [6.9518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmZrScRe] _chemical_formula_sum '[Tm4 Zr4 Sc4 Re4]' _cell_volume [335.9695] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.2500 0.2500 0.7500 1 Re Re3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001570802
CoTcOsF2
data_[Co1Tc1Os1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6131] _cell_length_b [3.6131] _cell_length_c [6.6728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoTcOsF2] _chemical_formula_sum '[Co1 Tc1 Os1 F2]' _cell_volume [87.1089] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
MP
mp-619577
K2V2P4O15
data_[K16V16P32O120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.6606] _cell_length_b [22.4073] _cell_length_c [11.6715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [K2V2P4O15] _chemical_formula_sum '[K16 V16 P32 O120]' _cell_volume [2526.5172] _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 0.0364 0.1350 0.8002 1 K K1 8 0.0659 0.5617 0.3460 1 V V2 8 0.0167 0.2249 0.0680 1 V V3 8 0.2421 0.0304 0.6195 1 P P4 8 0.0194 0.1917 0.3489 1 P P5 8 0.1252 0.5299 0.8805 1 P P6 8 0.2195 0.6130 0.0598 1 P P7 8 0.2298 0.1679 0.5270 1 O O8 8 0.0142 0.2454 0.8961 1 O O9 8 0.0177 0.0239 0.6711 1 O O10 8 0.0519 0.1839 0.2236 1 O O11 8 0.0837 0.7235 0.8823 1 O O12 8 0.0945 0.5361 0.5856 1 O O13 8 0.1205 0.5919 0.9577 1 O O14 8 0.1253 0.1521 0.4198 1 O O15 8 0.1256 0.6623 0.4746 1 O O16 8 0.1257 0.6591 0.1304 1 O O17 8 0.1551 0.1447 0.0158 1 O O18 8 0.1674 0.0208 0.4613 1 O O19 8 0.1950 0.2294 0.5736 1 O O20 8 0.2025 0.1189 0.6156 1 O O21 8 0.2397 0.5414 0.7914 1 O O22 8 0.2438 0.5607 0.1420 1 ]
ALEX_PBE
agm003902279
Cd2FeNi
data_[Cd2Fe1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9696] _cell_length_b [2.9696] _cell_length_c [7.3865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Cd2FeNi] _chemical_formula_sum '[Cd2 Fe1 Ni1]' _cell_volume [65.1383] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.9588 1 Cd Cd1 1 0.5000 0.5000 0.2850 1 Fe Fe2 1 0.0000 0.0000 0.5445 1 Ni Ni3 1 0.5000 0.5000 0.7117 1 ]
ALEX_PBE
agm004734557
Tb3Ce4PrTe8
data_[Tb9Ce12Pr3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8575] _cell_length_b [8.8575] _cell_length_c [22.0495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb3Ce4PrTe8] _chemical_formula_sum '[Tb9 Ce12 Pr3 Te24]' _cell_volume [1498.1257] _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 [ Tb Tb0 9 0.0000 0.5000 0.5000 1 Ce Ce1 9 0.0000 0.5000 0.0000 1 Ce Ce2 3 -0.0000 -0.0000 0.0000 1 Pr Pr3 3 0.0000 0.0000 0.5000 1 Te Te4 18 0.0060 0.5030 0.7519 1 Te Te5 6 0.0000 0.0000 0.2467 1 ]
ALEX_PBE
agm006117580
Li4NbZn5
data_[Li4Nb1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8122] _cell_length_b [2.8122] _cell_length_c [19.2521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li4NbZn5] _chemical_formula_sum '[Li4 Nb1 Zn5]' _cell_volume [152.2542] _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 0.0000 0.2032 1 Li Li1 2 0.0000 0.0000 0.3998 1 Nb Nb2 1 0.0000 0.0000 0.0000 1 Zn Zn3 2 0.5000 0.5000 0.1059 1 Zn Zn4 2 0.5000 0.5000 0.3002 1 Zn Zn5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004849185
LaNd(TmBi2)2
data_[La1Nd1Tm2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8539] _cell_length_b [4.5582] _cell_length_c [7.8872] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaNd(TmBi2)2] _chemical_formula_sum '[La1 Nd1 Tm2 Bi4]' _cell_volume [266.0680] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.0000 1 Nd Nd1 1 0.5000 0.0000 0.5000 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 Tm Tm3 1 0.0000 0.5000 0.5000 1 Bi Bi4 2 0.2353 0.0000 0.7432 1 Bi Bi5 2 0.2366 0.5000 0.2474 1 ]
ALEX_SCAN
agm002452733
TaTlCo3
data_[Ta1Tl1Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5218] _cell_length_b [4.5218] _cell_length_c [4.5218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaTlCo3] _chemical_formula_sum '[Ta1 Tl1 Co3]' _cell_volume [92.4572] _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 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Co Co2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005093397
RbPbSO6
data_[Rb1Pb1S1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.2723] _cell_length_b [5.2723] _cell_length_c [6.2293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [RbPbSO6] _chemical_formula_sum '[Rb1 Pb1 S1 O6]' _cell_volume [149.9588] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.6667 0.3333 0.0000 1 Pb Pb1 1 0.0000 0.0000 0.5000 1 S S2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0821 0.4070 0.6625 1 ]
MP
mp-1247500
Fe2CuN2
data_[Fe4Cu2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4416] _cell_length_b [3.4416] _cell_length_c [10.5319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Fe2CuN2] _chemical_formula_sum '[Fe4 Cu2 N4]' _cell_volume [124.7437] _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 [ Fe Fe0 4 0.0000 0.5000 0.2500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.1743 1 ]
ALEX_PBE
agm003584619
Nb3I7Cl
data_[Nb3I7Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.6104] _cell_length_b [7.6104] _cell_length_c [7.6263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Nb3I7Cl] _chemical_formula_sum '[Nb3 I7 Cl1]' _cell_volume [382.5193] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 3 0.4069 0.2034 0.7752 1 I I1 3 0.1695 0.3390 0.5680 1 I I2 3 0.5007 0.0014 0.0276 1 I I3 1 0.0000 0.0000 0.9618 1 Cl Cl4 1 0.6667 0.3333 0.5409 1 ]
ALEX_PBE
agm002429088
Cs3CoC
data_[Cs3Co1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9338] _cell_length_b [5.9338] _cell_length_c [5.9338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cs3CoC] _chemical_formula_sum '[Cs3 Co1 C1]' _cell_volume [208.9248] _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 3 0.0000 0.5000 0.5000 1 Co Co1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001788887
AgAsPSe2
data_[Ag1As1P1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9721] _cell_length_b [4.9721] _cell_length_c [4.6523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgAsPSe2] _chemical_formula_sum '[Ag1 As1 P1 Se2]' _cell_volume [115.0125] _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 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005914391
Pr4Dy3Ho
data_[Pr8Dy6Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [23.7282] _cell_length_b [3.5094] _cell_length_c [6.8684] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5806] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr4Dy3Ho] _chemical_formula_sum '[Pr8 Dy6 Ho2]' _cell_volume [548.1572] _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 0.1231 0.0000 0.8684 1 Pr Pr1 4 0.2405 0.5000 0.7340 1 Dy Dy2 4 0.1217 0.0000 0.3811 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 Ho Ho4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004623658
Rb3Nd2PtO6
data_[Rb6Nd4Pt2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3609] _cell_length_b [10.4278] _cell_length_c [6.9864] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8072] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Nd2PtO6] _chemical_formula_sum '[Rb6 Nd4 Pt2 O12]' _cell_volume [435.9959] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1631 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.0000 0.3352 0.0000 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2144 0.1507 0.1656 1 O O5 4 0.2045 0.5000 0.2142 1 ]
ALEX_PBE
agm005600999
Ca3(SiHg2)2
data_[Ca6Si4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3859] _cell_length_b [4.4992] _cell_length_c [9.2527] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8924] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3(SiHg2)2] _chemical_formula_sum '[Ca6 Si4 Hg8]' _cell_volume [442.8276] _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 0.1786 0.5000 0.6350 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.1031 0.5000 0.2716 1 Hg Hg3 4 0.0257 0.0000 0.3566 1 Hg Hg4 4 0.2356 0.5000 0.0885 1 ]
ALEX_SCAN
agm003183897
ZnPRu2
data_[Zn1P1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8767] _cell_length_b [2.8767] _cell_length_c [6.0788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnPRu2] _chemical_formula_sum '[Zn1 P1 Ru2]' _cell_volume [50.3059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.0000 1 P P1 1 0.5000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.0000 0.2759 1 ]
ALEX_PBE
agm005943989
Er2ScCd8
data_[Er4Sc2Cd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9944] _cell_length_b [7.1987] _cell_length_c [14.4198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er2ScCd8] _chemical_formula_sum '[Er4 Sc2 Cd16]' _cell_volume [518.4345] _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 [ Er Er0 4 0.0000 0.0000 0.2987 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Cd Cd2 8 0.0000 0.2918 0.1362 1 Cd Cd3 4 0.0000 0.2103 0.5000 1 Cd Cd4 4 0.0000 0.5000 0.3452 1 ]
ALEX_SCAN
agm002170809
Ba2PtO3
data_[Ba4Pt2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8930] _cell_length_b [4.0641] _cell_length_c [13.2267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba2PtO3] _chemical_formula_sum '[Ba4 Pt2 O6]' _cell_volume [209.2633] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3548 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1553 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006119327
CePm6Pr5
data_[Ce2Pm12Pr10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1878] _cell_length_b [10.3868] _cell_length_c [15.5842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CePm6Pr5] _chemical_formula_sum '[Ce2 Pm12 Pr10]' _cell_volume [839.7503] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Pm Pm1 8 0.0000 0.2478 0.1652 1 Pr Pr2 4 0.0000 0.0000 0.3335 1 Pm Pm3 4 0.0000 0.2545 0.5000 1 Pr Pr4 4 0.0000 0.5000 0.3358 1 Pr Pr5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004859299
Ba2PmTlSe4
data_[Ba2Pm1Tl1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7306] _cell_length_b [4.5543] _cell_length_c [8.0733] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ba2PmTlSe4] _chemical_formula_sum '[Ba2 Pm1 Tl1 Se4]' _cell_volume [268.9582] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.0000 0.5000 1 Ba Ba1 1 0.5000 0.5000 0.0000 1 Pm Pm2 1 0.0000 0.0000 0.0000 1 Tl Tl3 1 0.0000 0.5000 0.5000 1 Se Se4 2 0.2255 0.5000 0.2251 1 Se Se5 2 0.2344 0.0000 0.7718 1 ]
ALEX_PBE
agm001488294
RbMg2RuW
data_[Rb1Mg2Ru1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5407] _cell_length_b [5.5407] _cell_length_c [4.6140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMg2RuW] _chemical_formula_sum '[Rb1 Mg2 Ru1 W1]' _cell_volume [141.6491] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 W W3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005671494
TbYS2
data_[Tb2Y2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.8751] _cell_length_b [3.8751] _cell_length_c [13.1961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TbYS2] _chemical_formula_sum '[Tb2 Y2 S4]' _cell_volume [171.6082] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3333 0.6667 0.7500 1 Y Y1 2 0.0000 0.0000 0.0000 1 S S2 4 0.3333 0.6667 0.3779 1 ]
ALEX_SCAN
agm001684801
LiAgSeBr2
data_[Li1Ag1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9083] _cell_length_b [4.9083] _cell_length_c [4.6679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiAgSeBr2] _chemical_formula_sum '[Li1 Ag1 Se1 Br2]' _cell_volume [112.4575] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005158089
Sm2UCuTe5
data_[Sm8U4Cu4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 U 1.3800 1.7500 0.9913 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2611] _cell_length_b [19.0008] _cell_length_c [13.1019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sm2UCuTe5] _chemical_formula_sum '[Sm8 U4 Cu4 Te20]' _cell_volume [1060.7787] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.3750 0.8060 1 Sm Sm1 4 0.0000 0.3901 0.1842 1 U U2 4 0.0000 0.3080 0.5087 1 Cu Cu3 4 0.0000 0.0712 0.9578 1 Te Te4 4 0.0000 0.0006 0.2868 1 Te Te5 4 0.0000 0.1421 0.4999 1 Te Te6 4 0.0000 0.1855 0.8390 1 Te Te7 4 0.0000 0.2129 0.1757 1 Te Te8 4 0.0000 0.4584 0.5659 1 ]
ALEX_PBE
agm003021664
Ta2HgOs2
data_[Ta4Hg2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.6803] _cell_length_b [7.6803] _cell_length_c [3.0208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta2HgOs2] _chemical_formula_sum '[Ta4 Hg2 Os4]' _cell_volume [178.1873] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1534 0.6534 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.1383 0.3617 0.0000 1 ]
ALEX_SCAN
agm002492511
CsRe3H
data_[Cs1Re3H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Re 1.9000 1.3500 0.7125 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8810] _cell_length_b [4.8810] _cell_length_c [4.8810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsRe3H] _chemical_formula_sum '[Cs1 Re3 H1]' _cell_volume [116.2841] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Re Re1 3 0.0000 0.0000 0.5000 1 H H2 1 0.5000 0.5000 0.5000 1 ]
OQMD
878444
CaTlBi
data_[Ca4Tl4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4765] _cell_length_b [7.4765] _cell_length_c [7.4765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaTlBi] _chemical_formula_sum '[Ca4 Tl4 Bi4]' _cell_volume [417.9215] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002269864
K3CeF6
data_[K6Ce2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.4620] _cell_length_b [6.4620] _cell_length_c [9.4633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [K3CeF6] _chemical_formula_sum '[K6 Ce2 F12]' _cell_volume [395.1589] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2500 1 K K1 2 0.0000 0.0000 0.5000 1 Ce Ce2 2 0.0000 0.0000 0.0000 1 F F3 8 0.1407 0.3220 0.0000 1 F F4 4 0.0000 0.0000 0.2383 1 ]
ALEX_PBE
agm005070235
RbLiCeBr6
data_[Rb2Li2Ce2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.2423] _cell_length_b [7.2423] _cell_length_c [15.3845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbLiCeBr6] _chemical_formula_sum '[Rb2 Li2 Ce2 Br12]' _cell_volume [698.8290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Li Li1 2 0.3333 0.6667 0.7500 1 Ce Ce2 2 0.3333 0.6667 0.2500 1 Br Br3 12 0.0013 0.3722 0.6452 1 ]
ALEX_SCAN
agm002352041
Nd2Rh2I
data_[Nd4Rh4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2358] _cell_length_b [4.2358] _cell_length_c [16.9359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Nd2Rh2I] _chemical_formula_sum '[Nd4 Rh4 I2]' _cell_volume [263.1481] _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 4 0.0000 0.0000 0.1076 1 Rh Rh1 4 0.3333 0.6667 0.9986 1 I I2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm004839735
CeSm(NpAs2)2
data_[Ce1Sm1Np2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Np 1.3600 1.7500 1.0000 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2117] _cell_length_b [4.1590] _cell_length_c [7.2159] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4282] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeSm(NpAs2)2] _chemical_formula_sum '[Ce1 Sm1 Np2 As4]' _cell_volume [204.1038] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.5000 1 Sm Sm1 1 0.0000 0.0000 0.5000 1 Np Np2 1 0.0000 0.5000 0.0000 1 Np Np3 1 0.5000 0.0000 0.0000 1 As As4 2 0.2475 0.0000 0.2422 1 As As5 2 0.2533 0.5000 0.7590 1 ]
ALEX_PBE
agm002707660
Y2GeN
data_[Y8Ge4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7771] _cell_length_b [6.7771] _cell_length_c [6.7771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2GeN] _chemical_formula_sum '[Y8 Ge4 N4]' _cell_volume [311.2707] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005161360
Pa2NbZnN5
data_[Pa8Nb4Zn4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.3165] _cell_length_b [13.3779] _cell_length_c [10.0340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pa2NbZnN5] _chemical_formula_sum '[Pa8 Nb4 Zn4 N20]' _cell_volume [445.1856] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.1187 0.6888 1 Pa Pa1 4 0.0000 0.1331 0.2922 1 Nb Nb2 4 0.0000 0.2010 0.0005 1 Zn Zn3 4 0.0000 0.4835 0.4751 1 N N4 4 0.0000 0.0518 0.0681 1 N N5 4 0.0000 0.2888 0.6557 1 N N6 4 0.0000 0.3068 0.3534 1 N N7 4 0.0000 0.3552 0.0116 1 N N8 4 0.0000 0.4919 0.7785 1 ]
OQMD
554938
EuZnCd2
data_[Eu4Zn4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0123] _cell_length_b [7.0123] _cell_length_c [7.0123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuZnCd2] _chemical_formula_sum '[Eu4 Zn4 Cd8]' _cell_volume [344.8048] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cd Cd2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002309424
GdAgRh
data_[Gd3Ag3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8480] _cell_length_b [7.8480] _cell_length_c [3.4373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [GdAgRh] _chemical_formula_sum '[Gd3 Ag3 Rh3]' _cell_volume [183.3448] _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 [ Gd Gd0 3 0.0000 0.6331 0.5000 1 Ag Ag1 2 0.3333 0.6667 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 Rh Rh3 3 0.0000 0.2908 0.0000 1 ]
ALEX_PBE
agm004330932
OsPtAu2
data_[Os2Pt2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0736] _cell_length_b [4.0736] _cell_length_c [7.9359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [OsPtAu2] _chemical_formula_sum '[Os2 Pt2 Au4]' _cell_volume [131.6887] _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 [ Os Os0 2 0.0000 0.0000 0.0000 1 Pt Pt1 2 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005967375
Rb3PaTe5
data_[Rb6Pa2Te10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [11.3301] _cell_length_b [11.3301] _cell_length_c [6.6087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Rb3PaTe5] _chemical_formula_sum '[Rb6 Pa2 Te10]' _cell_volume [734.7087] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.3861 0.7500 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 Te Te2 6 0.0000 0.2235 0.2500 1 Te Te3 4 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm001665417
Ca2SnHgN
data_[Ca2Sn1Hg1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9040] _cell_length_b [4.9040] _cell_length_c [4.6685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2SnHgN] _chemical_formula_sum '[Ca2 Sn1 Hg1 N1]' _cell_volume [112.2760] _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 2 0.0000 0.5000 0.0000 1 Sn Sn1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001799129
AgTe2HI
data_[Ag1Te2H1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3296] _cell_length_b [4.3296] _cell_length_c [8.4204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgTe2HI] _chemical_formula_sum '[Ag1 Te2 H1 I1]' _cell_volume [157.8467] _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 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005855294
Dy(HoRu)2
data_[Dy2Ho4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.3901] _cell_length_b [20.3310] _cell_length_c [3.3668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Dy(HoRu)2] _chemical_formula_sum '[Dy2 Ho4 Ru4]' _cell_volume [232.0538] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.1653 0.0000 1 Ru Ru2 4 0.0000 0.4114 0.5000 1 ]
ALEX_SCAN
agm004198060
FeTc2Hg
data_[Fe3Tc6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7324] _cell_length_b [2.7324] _cell_length_c [26.9509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [FeTc2Hg] _chemical_formula_sum '[Fe3 Tc6 Hg3]' _cell_volume [174.2547] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 3 -0.0000 -0.0000 0.5000 1 Tc Tc1 6 0.0000 0.0000 0.2401 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002224880
Na3(CoSi)4
data_[Na6Co8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.0458] _cell_length_b [7.0458] _cell_length_c [7.0458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Na3(CoSi)4] _chemical_formula_sum '[Na6 Co8 Si8]' _cell_volume [349.7812] _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 6 0.0000 0.0000 0.5000 1 Co Co1 8 0.1300 0.1300 0.1300 1 Si Si2 8 0.1862 0.8138 0.1862 1 ]
ALEX_PBE
agm001737485
CrInTeN2
data_[Cr1In1Te1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9378] _cell_length_b [3.9378] _cell_length_c [5.6127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrInTeN2] _chemical_formula_sum '[Cr1 In1 Te1 N2]' _cell_volume [87.0313] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002810739
Ca2SnSb
data_[Ca8Sn4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.5466] _cell_length_b [8.5466] _cell_length_c [6.9153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ca2SnSb] _chemical_formula_sum '[Ca8 Sn4 Sb4]' _cell_volume [505.1318] _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 8 0.2390 0.2500 0.1250 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002451933
Co3HgGe
data_[Co3Hg1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3597] _cell_length_b [4.3597] _cell_length_c [4.3597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Co3HgGe] _chemical_formula_sum '[Co3 Hg1 Ge1]' _cell_volume [82.8640] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 3 0.0000 0.0000 0.5000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005087228
NaFeNiF6
data_[Na2Fe2Ni2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.2753] _cell_length_b [5.2753] _cell_length_c [9.8342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaFeNiF6] _chemical_formula_sum '[Na2 Fe2 Ni2 F12]' _cell_volume [237.0042] _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 Fe Fe1 2 0.3333 0.6667 0.2500 1 Ni Ni2 2 0.3333 0.6667 0.7500 1 F F3 12 0.0100 0.3672 0.1411 1 ]
ALEX_PBE
agm001608777
RbMnSBr2
data_[Rb1Mn1S1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5017] _cell_length_b [5.5017] _cell_length_c [4.5832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMnSBr2] _chemical_formula_sum '[Rb1 Mn1 S1 Br2]' _cell_volume [138.7269] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
OQMD
1359335
ZrInCuS3
data_[Zr2In2Cu2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.8967] _cell_length_b [3.7322] _cell_length_c [9.6812] _cell_angle_alpha [90.0000] _cell_angle_beta [111.6688] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZrInCuS3] _chemical_formula_sum '[Zr2 In2 Cu2 S6]' _cell_volume [265.1625] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3007 0.7500 0.3370 1 In In1 2 0.2761 0.2500 0.7953 1 Cu Cu2 2 0.0771 0.2500 0.1035 1 S S3 2 0.0795 0.2500 0.3440 1 S S4 2 0.2370 0.7500 0.0623 1 S S5 2 0.4516 0.7500 0.6313 1 ]
OQMD
1043889
YMg2Co
data_[Y4Mg8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7933] _cell_length_b [6.7933] _cell_length_c [6.7933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YMg2Co] _chemical_formula_sum '[Y4 Mg8 Co4]' _cell_volume [313.4971] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.2500 0.2500 0.2500 1 Co Co3 4 0.0000 0.0000 0.0000 1 ]
OQMD
1629595
GdScCSe
data_[Gd2Sc2C2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6623] _cell_length_b [3.6623] _cell_length_c [12.9205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [GdScCSe] _chemical_formula_sum '[Gd2 Sc2 C2 Se2]' _cell_volume [150.0759] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.3333 0.6667 0.8410 1 Sc Sc1 2 0.6667 0.3333 0.6420 1 C C2 2 0.0000 0.0000 0.2649 1 Se Se3 1 0.3333 0.6667 0.5000 1 Se Se4 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm004157124
FeSb2Pb
data_[Fe3Sb6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4107] _cell_length_b [3.4107] _cell_length_c [28.5363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [FeSb2Pb] _chemical_formula_sum '[Fe3 Sb6 Pb3]' _cell_volume [287.4905] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 3 0.0000 0.0000 0.5057 1 Sb Sb1 3 0.0000 0.0000 0.2324 1 Sb Sb2 3 0.0000 0.0000 0.9953 1 Pb Pb3 3 0.0000 0.0000 0.7666 1 ]
ALEX_PBE
agm003769057
CaRhCl6
data_[Ca3Rh3Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.3350] _cell_length_b [6.3350] _cell_length_c [17.1580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CaRhCl6] _chemical_formula_sum '[Ca3 Rh3 Cl18]' _cell_volume [596.3327] _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 [ Ca Ca0 3 -0.0000 0.0000 0.5000 1 Rh Rh1 3 0.0000 0.0000 0.0000 1 Cl Cl2 18 0.0160 0.6392 0.5890 1 ]
ALEX_PBE
agm003405109
La(GaGe)2
data_[La3Ga6Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2047] _cell_length_b [4.2047] _cell_length_c [24.2804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La(GaGe)2] _chemical_formula_sum '[La3 Ga6 Ge6]' _cell_volume [371.7636] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.2251 1 Ge Ge2 6 0.0000 0.0000 0.4157 1 ]
ALEX_PBE
agm001942821
Pm2AgSe
data_[Pm6Ag3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1758] _cell_length_b [4.1758] _cell_length_c [21.9718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2AgSe] _chemical_formula_sum '[Pm6 Ag3 Se3]' _cell_volume [331.7969] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.2549 1 Ag Ag1 3 -0.0000 -0.0000 0.5000 1 Se Se2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005847475
Na(ClO4)3
data_[Na6Cl18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [8.8528] _cell_length_b [8.8528] _cell_length_c [25.3487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [Na(ClO4)3] _chemical_formula_sum '[Na6 Cl18 O72]' _cell_volume [1720.4848] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.4384 1 Cl Cl1 18 0.0027 0.3014 0.3337 1 O O2 18 0.1307 0.4302 0.0492 1 O O3 18 0.1515 0.4372 0.9553 1 O O4 18 0.1548 0.7265 0.1662 1 O O5 18 0.1889 0.7651 0.8286 1 ]
ALEX_PBE
agm001520800
ZrZn2InOs
data_[Zr1Zn2In1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2865] _cell_length_b [5.2865] _cell_length_c [4.8672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrZn2InOs] _chemical_formula_sum '[Zr1 Zn2 In1 Os1]' _cell_volume [136.0221] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]