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8.78k
ALEX_PBE
agm005494406
Mn7Ru
data_[Mn28Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1508] _cell_length_b [7.1508] _cell_length_c [7.1508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn7Ru] _chemical_formula_sum '[Mn28 Ru4]' _cell_volume [365.6413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 24 0.0000 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001409453
ErTmAlHg
data_[Er4Tm4Al4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2821] _cell_length_b [7.2821] _cell_length_c [7.2821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErTmAlHg] _chemical_formula_sum '[Er4 Tm4 Al4 Hg4]' _cell_volume [386.1553] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.7500 1 Tm Tm1 4 0.2500 0.2500 0.2500 1 Al Al2 4 0.0000 0.0000 0.5000 1 Hg Hg3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001946074
Pm2HI
data_[Pm6H3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8293] _cell_length_b [3.8293] _cell_length_c [23.2432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2HI] _chemical_formula_sum '[Pm6 H3 I3]' _cell_volume [295.1590] _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 0.2744 1 H H1 3 0.0000 0.0000 0.0000 1 I I2 3 -0.0000 -0.0000 0.5000 1 ]
OQMD
842769
MgTiHg
data_[Mg4Ti4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3796] _cell_length_b [6.3796] _cell_length_c [6.3796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgTiHg] _chemical_formula_sum '[Mg4 Ti4 Hg4]' _cell_volume [259.6491] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Ti Ti1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 ]
OQMD
1738550
Li5ClO6
data_[Li10Cl2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9244] _cell_length_b [8.4557] _cell_length_c [4.8520] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9288] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5ClO6] _chemical_formula_sum '[Li10 Cl2 O12]' _cell_volume [188.7054] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1600 0.5000 1 Li Li1 4 0.0000 0.3321 0.0000 1 Li Li2 2 0.0000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2156 0.1429 0.2248 1 O O5 4 0.2107 0.0000 0.7957 1 ]
MP
mp-1228012
Bi19(S9Br)3
data_[Bi114S162Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [27.0399] _cell_length_b [27.0399] _cell_length_c [12.1285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Bi19(S9Br)3] _chemical_formula_sum '[Bi114 S162 Br18]' _cell_volume [7679.7639] _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 [ Bi Bi0 9 0.0304 0.4520 0.0834 1 Bi Bi1 9 0.0309 0.4532 0.7509 1 Bi Bi2 9 0.0315 0.4528 0.4210 1 Bi Bi3 9 0.0593 0.8842 0.9147 1 Bi Bi4 9 0.0645 0.8849 0.2563 1 Bi Bi5 9 0.0656 0.8855 0.5811 1 Bi Bi6 9 0.1189 0.7548 0.5856 1 Bi Bi7 9 0.1193 0.7554 0.9203 1 Bi Bi8 9 0.1201 0.7550 0.2493 1 Bi Bi9 9 0.1751 0.0594 0.4163 1 Bi Bi10 9 0.1795 0.0640 0.7580 1 Bi Bi11 9 0.1804 0.0659 0.0813 1 Bi Bi12 3 0.0000 0.0000 0.1545 1 Bi Bi13 3 0.0000 0.0000 0.6494 1 S S14 9 0.0423 0.2221 0.5856 1 S S15 9 0.0424 0.2216 0.2521 1 S S16 9 0.0425 0.2197 0.9167 1 S S17 9 0.0457 0.1133 0.7474 1 S S18 9 0.0475 0.1173 0.0857 1 S S19 9 0.0476 0.1160 0.4196 1 S S20 9 0.0526 0.5587 0.4187 1 S S21 9 0.0527 0.5586 0.0837 1 S S22 9 0.0538 0.5596 0.7507 1 S S23 9 0.1133 0.0672 0.2481 1 S S24 9 0.1160 0.0683 0.9198 1 S S25 9 0.1180 0.0707 0.5868 1 S S26 9 0.1535 0.7087 0.7522 1 S S27 9 0.1544 0.7095 0.4181 1 S S28 9 0.1561 0.7090 0.0833 1 S S29 9 0.1602 0.3863 0.2503 1 S S30 9 0.1609 0.3867 0.9200 1 S S31 9 0.1610 0.3864 0.5852 1 Br Br32 9 0.0000 0.6666 0.0868 1 Br Br33 9 0.0001 0.3336 0.9186 1 ]
ALEX_PBE
agm001478083
TiCdReHg2
data_[Ti1Cd1Re1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1216] _cell_length_b [5.1216] _cell_length_c [5.2709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiCdReHg2] _chemical_formula_sum '[Ti1 Cd1 Re1 Hg2]' _cell_volume [138.2610] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.0000 1 Re Re2 1 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005937166
Ca4SnAu3
data_[Ca12Sn3Au9] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2097] _cell_length_b [5.2097] _cell_length_c [25.6748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca4SnAu3] _chemical_formula_sum '[Ca12 Sn3 Au9]' _cell_volume [603.4798] _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 6 0.0000 0.0000 0.1277 1 Ca Ca1 6 0.0000 0.0000 0.3787 1 Sn Sn2 3 0.0000 0.0000 0.0000 1 Au Au3 6 0.0000 0.0000 0.2518 1 Au Au4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003357821
Rb3Zn2F8
data_[Rb9Zn6F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1837] _cell_length_b [6.1837] _cell_length_c [22.7702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3Zn2F8] _chemical_formula_sum '[Rb9 Zn6 F24]' _cell_volume [754.0302] _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 [ Rb Rb0 6 0.0000 0.0000 0.2018 1 Rb Rb1 3 0.0000 0.0000 0.0000 1 Zn Zn2 6 0.0000 0.0000 0.4056 1 F F3 18 0.0014 0.5007 0.2317 1 F F4 6 0.0000 0.0000 0.3226 1 ]
ALEX_PBE
agm005140148
Pm2GaCo2Ni5
data_[Pm4Ga2Co4Ni10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.8784] _cell_length_b [8.8784] _cell_length_c [3.7753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pm2GaCo2Ni5] _chemical_formula_sum '[Pm4 Ga2 Co4 Ni10]' _cell_volume [297.5884] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1817 0.3183 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Co Co2 4 0.1150 0.6150 0.0000 1 Ni Ni3 8 0.0587 0.7926 0.5000 1 Ni Ni4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004949576
AgHg2TeO6
data_[Ag2Hg4Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6622] _cell_length_b [5.6048] _cell_length_c [5.4297] _cell_angle_alpha [90.0000] _cell_angle_beta [119.3998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AgHg2TeO6] _chemical_formula_sum '[Ag2 Hg4 Te2 O12]' _cell_volume [282.6908] _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 [ Ag Ag0 2 0.0000 0.5000 0.0000 1 Hg Hg1 4 0.2423 0.5000 0.7202 1 Te Te2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0796 0.2456 0.3468 1 O O4 4 0.1904 0.0000 0.8310 1 ]
ALEX_PBE
agm003562974
Li5Ge3Ir
data_[Li20Ge12Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3105] _cell_length_b [9.6122] _cell_length_c [6.5952] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2416] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5Ge3Ir] _chemical_formula_sum '[Li20 Ge12 Ir4]' _cell_volume [736.2845] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1912 0.2319 0.2500 1 Li Li1 4 0.0000 0.2781 0.5000 1 Li Li2 4 0.0444 0.5000 0.8308 1 Li Li3 4 0.2023 0.0000 0.9083 1 Ge Ge4 4 0.1633 0.5000 0.2634 1 Ge Ge5 4 0.1658 0.5000 0.6345 1 Ge Ge6 2 0.0000 0.0000 0.0000 1 Ge Ge7 2 0.0000 0.0000 0.5000 1 Ir Ir8 4 0.1404 0.0000 0.3909 1 ]
ALEX_PBE
agm001238324
SrEuNi
data_[Sr4Eu4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Eu 1.2000 1.8500 1.1985 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2111] _cell_length_b [7.2111] _cell_length_c [7.2111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrEuNi] _chemical_formula_sum '[Sr4 Eu4 Ni4]' _cell_volume [374.9712] _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 0.2500 0.2500 0.7500 1 Eu Eu1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003687609
Ti12BiSb6
data_[Ti36Bi3Sb18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.3562] _cell_length_b [12.3562] _cell_length_c [8.6397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ti12BiSb6] _chemical_formula_sum '[Ti36 Bi3 Sb18]' _cell_volume [1142.3473] _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 [ Ti Ti0 18 0.0413 0.2420 0.0696 1 Ti Ti1 18 0.0634 0.2498 0.4243 1 Bi Bi2 3 0.0000 0.0000 0.0000 1 Sb Sb3 18 0.0504 0.2115 0.7352 1 ]
ALEX_PBE
agm003757857
LaDy5Ho
data_[La2Dy10Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.7923] _cell_length_b [8.6399] _cell_length_c [11.8587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaDy5Ho] _chemical_formula_sum '[La2 Dy10 Ho2]' _cell_volume [593.4578] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.2529 1 Dy Dy2 4 0.0000 0.3204 0.5000 1 Dy Dy3 2 0.0000 0.5000 0.0000 1 Ho Ho4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005600753
Li2(MnSe2)3
data_[Li4Mn6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3347] _cell_length_b [10.9892] _cell_length_c [6.7586] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4026] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2(MnSe2)3] _chemical_formula_sum '[Li4 Mn6 Se12]' _cell_volume [446.4237] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1665 0.5000 1 Mn Mn1 4 0.0000 0.3322 0.0000 1 Mn Mn2 2 0.0000 0.0000 0.0000 1 Se Se3 8 0.2407 0.1699 0.2262 1 Se Se4 4 0.2443 0.5000 0.2201 1 ]
OQMD
745345
Cd2SbOs
data_[Cd8Sb4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7975] _cell_length_b [6.7975] _cell_length_c [6.7975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cd2SbOs] _chemical_formula_sum '[Cd8 Sb4 Os4]' _cell_volume [314.0809] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_SCAN
agm002304965
Ca(CuP)2
data_[Ca2Cu4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9609] _cell_length_b [3.9609] _cell_length_c [9.7432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Ca(CuP)2] _chemical_formula_sum '[Ca2 Cu4 P4]' _cell_volume [152.8590] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.2447 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.0000 0.5000 0.6311 1 P P3 2 0.0000 0.0000 0.5000 1 P P4 2 0.0000 0.5000 0.8649 1 ]
ALEX_PBE
agm004825148
Ca2CePmSe4
data_[Ca2Ce1Pm1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2316] _cell_length_b [4.1764] _cell_length_c [7.3863] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0494] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ca2CePmSe4] _chemical_formula_sum '[Ca2 Ce1 Pm1 Se4]' _cell_volume [210.8621] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Ce Ce2 1 0.0000 0.5000 0.0000 1 Pm Pm3 1 0.5000 0.0000 0.0000 1 Se Se4 2 0.2492 0.5000 0.7453 1 Se Se5 2 0.2531 0.0000 0.2561 1 ]
OQMD
872894
GdErZr
data_[Gd4Er4Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3138] _cell_length_b [7.3138] _cell_length_c [7.3138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdErZr] _chemical_formula_sum '[Gd4 Er4 Zr4]' _cell_volume [391.2283] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.7500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Zr Zr2 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm002526617
Mn3TlRh
data_[Mn3Tl1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8487] _cell_length_b [4.8487] _cell_length_c [4.8487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3TlRh] _chemical_formula_sum '[Mn3 Tl1 Rh1]' _cell_volume [113.9955] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005566013
Cs5(RbPt)2
data_[Cs10Rb4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [9.4946] _cell_length_b [13.1145] _cell_length_c [10.1340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Cs5(RbPt)2] _chemical_formula_sum '[Cs10 Rb4 Pt4]' _cell_volume [1261.8575] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2176 0.1879 0.6661 1 Cs Cs1 2 0.5000 0.0000 0.4040 1 Rb Rb2 2 0.0000 0.0000 0.1794 1 Rb Rb3 2 0.5000 0.0000 0.9717 1 Pt Pt4 4 0.1389 0.0000 0.4722 1 ]
ALEX_PBE
agm004917665
LiIn4SnO8
data_[Li3In12Sn3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.5488] _cell_length_b [6.5488] _cell_length_c [15.5022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LiIn4SnO8] _chemical_formula_sum '[Li3 In12 Sn3 O24]' _cell_volume [575.7631] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.9975 1 In In1 9 0.0020 0.5010 0.5004 1 In In2 3 0.0000 0.0000 0.6179 1 Sn Sn3 3 0.0000 0.0000 0.3816 1 O O4 9 0.0175 0.5088 0.7551 1 O O5 9 0.1781 0.3563 0.5786 1 O O6 3 0.0000 0.0000 0.2448 1 O O7 3 0.0000 0.0000 0.7559 1 ]
ALEX_PBE
agm004969429
DyPa(PbO3)2
data_[Dy2Pa2Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.0350] _cell_length_b [6.1827] _cell_length_c [10.5369] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8250] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [DyPa(PbO3)2] _chemical_formula_sum '[Dy2 Pa2 Pb4 O12]' _cell_volume [322.7414] _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 0.5000 0.0000 0.0000 1 Pa Pa1 2 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.2585 0.0282 0.2516 1 O O3 4 0.1456 0.0257 0.7446 1 O O4 4 0.2417 0.7054 0.5515 1 O O5 4 0.3472 0.1920 0.5475 1 ]
ALEX_PBE
agm003425460
PrY3Al2
data_[Pr4Y12Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0116] _cell_length_b [5.2797] _cell_length_c [9.0087] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3543] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrY3Al2] _chemical_formula_sum '[Pr4 Y12 Al8]' _cell_volume [670.1901] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1315 0.0000 0.1855 1 Y Y1 4 0.0616 0.0000 0.7159 1 Y Y2 4 0.1179 0.5000 0.5269 1 Y Y3 4 0.1873 0.5000 0.9931 1 Al Al4 4 0.0197 0.5000 0.1559 1 Al Al5 4 0.2293 0.0000 0.6036 1 ]
ALEX_PBE
agm003405066
Pa2InPd2
data_[Pa4In2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8038] _cell_length_b [7.8038] _cell_length_c [3.6748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pa2InPd2] _chemical_formula_sum '[Pa4 In2 Pd4]' _cell_volume [223.7948] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.1747 0.6747 0.5000 1 In In1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.1283 0.3717 0.0000 1 ]
ALEX_SCAN
agm002354882
Sc(GaPt)2
data_[Sc2Ga4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9184] _cell_length_b [3.9184] _cell_length_c [11.1388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Sc(GaPt)2] _chemical_formula_sum '[Sc2 Ga4 Pt4]' _cell_volume [171.0240] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.7457 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.1376 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.0000 0.5000 0.3527 1 ]
ALEX_PBE
agm004481216
Rb2CdSBr6
data_[Rb4Cd2S2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.7405] _cell_length_b [7.7405] _cell_length_c [11.9120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2CdSBr6] _chemical_formula_sum '[Rb4 Cd2 S2 Br12]' _cell_volume [713.7038] _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 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.0000 0.5000 1 Br Br3 8 0.2291 0.2291 0.5000 1 Br Br4 4 0.0000 0.0000 0.2148 1 ]
ALEX_PBE
agm006074102
Ba(Ca2Hg)2
data_[Ba2Ca8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6739] _cell_length_b [7.0424] _cell_length_c [9.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [111.8597] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba(Ca2Hg)2] _chemical_formula_sum '[Ba2 Ca8 Hg4]' _cell_volume [518.9693] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.4912 0.2500 0.1470 1 Ca Ca1 4 0.2583 0.0000 0.4200 1 Ca Ca2 2 0.1036 0.7500 0.9863 1 Ca Ca3 2 0.1497 0.2500 0.7311 1 Hg Hg4 2 0.0822 0.7500 0.6311 1 Hg Hg5 2 0.4799 0.7500 0.2721 1 ]
ALEX_PBE
agm003397919
Nd2SbI2
data_[Nd6Sb3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4776] _cell_length_b [4.4776] _cell_length_c [34.6229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2SbI2] _chemical_formula_sum '[Nd6 Sb3 I6]' _cell_volume [601.1613] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.3841 1 Sb Sb1 3 0.0000 0.0000 0.0000 1 I I2 6 0.0000 0.0000 0.2248 1 ]
ALEX_PBE
agm001529602
MnTl2SbF
data_[Mn1Tl2Sb1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5795] _cell_length_b [5.5795] _cell_length_c [5.0044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnTl2SbF] _chemical_formula_sum '[Mn1 Tl2 Sb1 F1]' _cell_volume [155.7907] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
OQMD
1075706
CeAlPO
data_[Ce2Al2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1433] _cell_length_b [4.1433] _cell_length_c [8.7351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CeAlPO] _chemical_formula_sum '[Ce2 Al2 P2 O2]' _cell_volume [149.9532] _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 0.5000 0.8643 1 Al Al1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.3455 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003517095
Ho(InCl4)2
data_[Ho2In4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.0876] _cell_length_b [7.0826] _cell_length_c [6.8000] _cell_angle_alpha [90.0000] _cell_angle_beta [94.5819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho(InCl4)2] _chemical_formula_sum '[Ho2 In4 Cl16]' _cell_volume [820.3403] _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 2 0.0000 0.0000 0.0000 1 In In1 4 0.1506 0.0000 0.4521 1 Cl Cl2 8 0.0659 0.2461 0.2537 1 Cl Cl3 4 0.1332 0.0000 0.8211 1 Cl Cl4 4 0.2135 0.5000 0.6121 1 ]
ALEX_PBE
agm003706251
Pm3NdSc
data_[Pm12Nd4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5615] _cell_length_b [3.5856] _cell_length_c [10.1199] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6144] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3NdSc] _chemical_formula_sum '[Pm12 Nd4 Sc4]' _cell_volume [648.6698] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.2493 1 Pm Pm1 4 0.1040 0.5000 0.0445 1 Pm Pm2 4 0.2032 0.0000 0.3426 1 Nd Nd3 4 0.1027 0.5000 0.5572 1 Sc Sc4 4 0.2025 0.0000 0.8593 1 ]
ALEX_PBE
agm005484142
Sr4InSe
data_[Sr16In4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.9285] _cell_length_b [9.9285] _cell_length_c [9.9285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr4InSe] _chemical_formula_sum '[Sr16 In4 Se4]' _cell_volume [978.6931] _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 16 0.1251 0.1251 0.8749 1 In In1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002654553
MgV2C
data_[Mg4V8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7733] _cell_length_b [5.7733] _cell_length_c [5.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgV2C] _chemical_formula_sum '[Mg4 V8 C4]' _cell_volume [192.4342] _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 0.5000 1 V V1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005942403
Tb2Dy2H
data_[Tb2Dy2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9945] _cell_length_b [4.9945] _cell_length_c [4.9881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2Dy2H] _chemical_formula_sum '[Tb2 Dy2 H1]' _cell_volume [124.4272] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Tb Tb1 1 0.5000 0.5000 0.5000 1 Dy Dy2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005045387
LiAcAgHg3
data_[Li4Ac4Ag4Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7622] _cell_length_b [13.6436] _cell_length_c [6.4836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiAcAgHg3] _chemical_formula_sum '[Li4 Ac4 Ag4 Hg12]' _cell_volume [598.1851] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0609 0.2500 1 Ac Ac1 4 0.0000 0.2988 0.2500 1 Ag Ag2 4 0.0000 0.3524 0.7500 1 Hg Hg3 8 0.2202 0.5000 0.0000 1 Hg Hg4 4 0.0000 0.1465 0.7500 1 ]
ALEX_PBE
agm005145850
KLa2PdO5
data_[K2La4Pd2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9824] _cell_length_b [6.9824] _cell_length_c [5.9197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [KLa2PdO5] _chemical_formula_sum '[K2 La4 Pd2 O10]' _cell_volume [288.6110] _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 La La1 4 0.1785 0.3215 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1345 0.6345 0.2514 1 O O4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005806913
Sr4AgHg
data_[Sr4Ag1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0376] _cell_length_b [4.0376] _cell_length_c [14.1366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr4AgHg] _chemical_formula_sum '[Sr4 Ag1 Hg1]' _cell_volume [230.4533] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.3668 1 Sr Sr1 2 0.5000 0.5000 0.1370 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005150247
Ba2ErCdO5
data_[Ba8Er4Cd4O20] 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 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.6134] _cell_length_b [15.1599] _cell_length_c [11.3123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ba2ErCdO5] _chemical_formula_sum '[Ba8 Er4 Cd4 O20]' _cell_volume [619.6784] _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 0.1149 0.6999 1 Ba Ba1 4 0.0000 0.1307 0.2902 1 Er Er2 4 0.0000 0.2170 0.0028 1 Cd Cd3 4 0.0000 0.4841 0.4771 1 O O4 4 0.0000 0.0716 0.0540 1 O O5 4 0.0000 0.2811 0.6346 1 O O6 4 0.0000 0.2978 0.3770 1 O O7 4 0.0000 0.3638 0.0045 1 O O8 4 0.0000 0.4995 0.7838 1 ]
ALEX_PBE
agm002980039
Ge2Mo2Au
data_[Ge4Mo4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1108] _cell_length_b [7.1108] _cell_length_c [3.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ge2Mo2Au] _chemical_formula_sum '[Ge4 Mo4 Au2]' _cell_volume [163.6226] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 4 0.1466 0.3534 0.0000 1 Mo Mo1 4 0.1448 0.6448 0.5000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003564959
Ac3Pr5Sm
data_[Ac12Pr20Sm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.2810] _cell_length_b [9.2810] _cell_length_c [16.3350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ac3Pr5Sm] _chemical_formula_sum '[Ac12 Pr20 Sm4]' _cell_volume [1407.0370] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1263 0.6263 0.5000 1 Ac Ac1 4 0.0000 0.0000 0.2500 1 Pr Pr2 16 0.2006 0.2994 0.3579 1 Pr Pr3 4 0.0000 0.0000 0.0000 1 Sm Sm4 4 0.0000 0.5000 0.2500 1 ]
MP
mp-3499
MnSbPd2
data_[Mn4Sb4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4790] _cell_length_b [6.4790] _cell_length_c [6.4790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnSbPd2] _chemical_formula_sum '[Mn4 Sb4 Pd8]' _cell_volume [271.9761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004744752
AcLa(NiSb)2
data_[Ac1La1Ni2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4581] _cell_length_b [4.4581] _cell_length_c [8.6656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [AcLa(NiSb)2] _chemical_formula_sum '[Ac1 La1 Ni2 Sb2]' _cell_volume [149.1560] _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 1 0.0000 0.0000 0.0000 1 La La1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.7425 1 Sb Sb3 2 0.3333 0.6667 0.2604 1 ]
OQMD
1273228
Ba2SO2
data_[Ba2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.0052] _cell_length_b [6.0052] _cell_length_c [4.4895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ba2SO2] _chemical_formula_sum '[Ba2 S1 O2]' _cell_volume [140.2094] _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 0.3333 0.6667 0.0000 1 S S1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.5000 1 ]
MP
mvc-10547
Mn3ZnP3O13
data_[Mn6Zn2P6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.7631] _cell_length_b [6.1668] _cell_length_c [10.3288] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9856] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Mn3ZnP3O13] _chemical_formula_sum '[Mn6 Zn2 P6 O26]' _cell_volume [486.9869] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.2278 0.2500 0.5683 1 Mn Mn2 2 0.3488 0.7500 0.2105 1 Zn Zn3 2 0.3657 0.7500 0.8428 1 P P4 2 0.2096 0.7500 0.4919 1 P P5 2 0.2657 0.2500 0.2389 1 P P6 2 0.3247 0.2500 0.8828 1 O O7 4 0.2212 0.0358 0.8956 1 O O8 4 0.2497 0.5569 0.5911 1 O O9 4 0.3839 0.0585 0.2088 1 O O10 2 0.0249 0.7500 0.4135 1 O O11 2 0.0958 0.2500 0.1318 1 O O12 2 0.1168 0.7500 0.0937 1 O O13 2 0.2198 0.2500 0.3748 1 O O14 2 0.3454 0.7500 0.3988 1 O O15 2 0.3768 0.2500 0.7438 1 O O16 2 0.4933 0.7500 0.0286 1 ]
ALEX_PBE
agm002430601
Mo3IrC
data_[Mo3Ir1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1176] _cell_length_b [4.1176] _cell_length_c [4.1176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mo3IrC] _chemical_formula_sum '[Mo3 Ir1 C1]' _cell_volume [69.8149] _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 [ Mo Mo0 3 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1612415
ErTm2WC3
data_[Er2Tm4W2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.2238] _cell_length_b [3.2949] _cell_length_c [5.8567] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2057] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ErTm2WC3] _chemical_formula_sum '[Er2 Tm4 W2 C6]' _cell_volume [216.8046] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.1207 0.5000 0.9815 1 Tm Tm1 2 0.1409 0.0000 0.4744 1 Tm Tm2 2 0.3814 0.5000 0.5228 1 W W3 2 0.3566 0.0000 0.0034 1 C C4 2 0.2536 0.5000 0.7537 1 C C5 2 0.2708 0.0000 0.2411 1 C C6 2 0.4761 0.5000 0.0230 1 ]
ALEX_PBE
agm003687691
Tm6BO12
data_[Tm18B3O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.5599] _cell_length_b [9.5599] _cell_length_c [9.0051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tm6BO12] _chemical_formula_sum '[Tm18 B3 O36]' _cell_volume [712.7373] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 18 0.0461 0.7909 0.6492 1 B B1 3 0.0000 0.0000 0.0000 1 O O2 18 0.0344 0.8082 0.4028 1 O O3 18 0.0366 0.8672 0.8987 1 ]
ALEX_PBE
agm003821106
SiSbRu2
data_[Si1Sb1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.9858] _cell_length_b [3.8182] _cell_length_c [5.6686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SiSbRu2] _chemical_formula_sum '[Si1 Sb1 Ru2]' _cell_volume [64.6250] _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 [ Si Si0 1 0.5000 0.5000 0.8436 1 Sb Sb1 1 0.0000 0.0000 0.4589 1 Ru Ru2 1 0.0000 0.0000 0.9308 1 Ru Ru3 1 0.5000 0.5000 0.2667 1 ]
ALEX_PBE
agm002425263
YAuBr3
data_[Y1Au1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3671] _cell_length_b [5.3671] _cell_length_c [5.3671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YAuBr3] _chemical_formula_sum '[Y1 Au1 Br3]' _cell_volume [154.6026] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Au Au1 1 0.5000 0.5000 0.5000 1 Br Br2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm001779296
BeSb2RhI
data_[Be1Sb2Rh1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7708] _cell_length_b [4.7708] _cell_length_c [5.0917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeSb2RhI] _chemical_formula_sum '[Be1 Sb2 Rh1 I1]' _cell_volume [115.8881] _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 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004766853
Cs2PrMnS4
data_[Cs8Pr4Mn4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pr 1.1300 1.8500 1.0600 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.4948] _cell_length_b [11.6318] _cell_length_c [8.5234] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7088] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cs2PrMnS4] _chemical_formula_sum '[Cs8 Pr4 Mn4 S16]' _cell_volume [1026.8133] _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 4 0.0000 0.5000 0.0000 1 Cs Cs1 4 0.2500 0.2500 0.0000 1 Pr Pr2 4 0.0000 0.0000 0.0000 1 Mn Mn3 4 0.2500 0.2500 0.5000 1 S S4 8 0.0794 0.2315 0.5738 1 S S5 8 0.1873 0.0613 0.3609 1 ]
OQMD
1347840
P2PdO6
data_[P16Pd8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [C2/c] _cell_length_a [12.8629] _cell_length_b [8.0998] _cell_length_c [9.5271] _cell_angle_alpha [90.0000] _cell_angle_beta [117.6823] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [P2PdO6] _chemical_formula_sum '[P16 Pd8 O48]' _cell_volume [878.9809] _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 [ P P0 8 0.0304 0.2625 0.4896 1 P P1 8 0.1757 0.4813 0.2054 1 Pd Pd2 4 0.0000 0.0472 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.0000 1 O O4 8 0.0270 0.2331 0.9062 1 O O5 8 0.0547 0.3830 0.1498 1 O O6 8 0.0686 0.1231 0.4220 1 O O7 8 0.1450 0.3749 0.5770 1 O O8 8 0.2074 0.4589 0.8679 1 O O9 8 0.2319 0.1244 0.8054 1 ]
ALEX_PBE
agm001004411
ErScTi
data_[Er4Sc4Ti4] 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 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3791] _cell_length_b [3.3791] _cell_length_c [26.4892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ErScTi] _chemical_formula_sum '[Er4 Sc4 Ti4]' _cell_volume [302.4630] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.4359 1 Sc Sc1 4 0.0000 0.0000 0.1575 1 Ti Ti2 4 0.0000 0.0000 0.2715 1 ]
ALEX_PBE
agm004117909
SiHg2Rh
data_[Si2Hg4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6856] _cell_length_b [4.2306] _cell_length_c [9.8950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SiHg2Rh] _chemical_formula_sum '[Si2 Hg4 Rh2]' _cell_volume [154.2891] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.5000 0.0000 0.5506 1 Hg Hg1 2 0.0000 0.0000 0.9786 1 Hg Hg2 2 0.5000 0.0000 0.2799 1 Rh Rh3 2 0.0000 0.0000 0.6905 1 ]
QE_TB
JQE-103982
BBrN
data_[B6Br6N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6163] _cell_length_b [3.6163] _cell_length_c [29.4384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BBrN] _chemical_formula_sum '[B6 Br6 N6]' _cell_volume [333.4070] _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 [ B B0 6 0.0000 0.0000 0.2107 1 Br Br1 6 0.0000 0.0000 0.3887 1 N N2 6 0.0000 0.0000 0.1373 1 ]
ALEX_PBE
agm004434426
BaMgRe2
data_[Ba2Mg2Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.5390] _cell_length_b [4.4165] _cell_length_c [10.2129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaMgRe2] _chemical_formula_sum '[Ba2 Mg2 Re4]' _cell_volume [159.6293] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.5000 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Re Re2 4 0.0000 0.5000 0.2154 1 ]
ALEX_PBE
agm002979754
Ge2Bi2Br
data_[Ge4Bi4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.7694] _cell_length_b [8.7694] _cell_length_c [3.5060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ge2Bi2Br] _chemical_formula_sum '[Ge4 Bi4 Br2]' _cell_volume [269.6203] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 4 0.1438 0.3562 0.0000 1 Bi Bi1 4 0.1461 0.6461 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004828484
Na2HoAlS4
data_[Na8Ho4Al4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5024] _cell_length_b [7.9321] _cell_length_c [10.9662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Na2HoAlS4] _chemical_formula_sum '[Na8 Ho4 Al4 S16]' _cell_volume [652.5989] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Na Na1 4 0.2500 0.2500 0.7500 1 Ho Ho2 4 0.0000 0.0000 0.0000 1 Al Al3 4 0.2500 0.2500 0.2500 1 S S4 8 0.0000 0.0396 0.2479 1 S S5 8 0.2443 0.2500 0.0175 1 ]
ALEX_PBE
agm004857794
Tl2CdTeSe4
data_[Tl8Cd4Te4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.5078] _cell_length_b [8.6262] _cell_length_c [12.1754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Tl2CdTeSe4] _chemical_formula_sum '[Tl8 Cd4 Te4 Se16]' _cell_volume [893.5459] _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 [ Tl Tl0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Te Te3 4 0.0000 0.0000 0.0000 1 Se Se4 8 0.0000 0.0285 0.7628 1 Se Se5 8 0.2285 0.2500 0.9888 1 ]
ALEX_PBE
agm002822861
CuRe2As
data_[Cu4Re8As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.7663] _cell_length_b [3.7663] _cell_length_c [18.1747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CuRe2As] _chemical_formula_sum '[Cu4 Re8 As4]' _cell_volume [257.8075] _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 [ Re Re0 8 0.2051 0.2500 0.6250 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003543224
Pm3Dy3Tl
data_[Pm6Dy6Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.5099] _cell_length_b [9.5099] _cell_length_c [5.6135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Pm3Dy3Tl] _chemical_formula_sum '[Pm6 Dy6 Tl2]' _cell_volume [439.6585] _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 6 0.1071 0.4762 0.7500 1 Dy Dy1 6 0.0605 0.2377 0.2500 1 Tl Tl2 2 0.3333 0.6667 0.2500 1 ]
ALEX_PBE
agm004510418
Sm2NiGe4Rh3
data_[Sm2Ni1Ge4Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2532] _cell_length_b [4.2532] _cell_length_c [9.9850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sm2NiGe4Rh3] _chemical_formula_sum '[Sm2 Ni1 Ge4 Rh3]' _cell_volume [180.6243] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.2474 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.6261 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Ge Ge4 1 0.5000 0.5000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.8710 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003461395
Th(SiAu2)2
data_[Th2Si4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3880] _cell_length_b [13.9190] _cell_length_c [4.3727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Th(SiAu2)2] _chemical_formula_sum '[Th2 Si4 Au8]' _cell_volume [267.0660] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.4158 0.5000 1 Au Au2 4 0.0000 0.1731 0.5000 1 Au Au3 4 0.0000 0.3256 0.0000 1 ]
ALEX_PBE
agm001343942
HfScCuHg
data_[Hf4Sc4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7852] _cell_length_b [6.7852] _cell_length_c [6.7852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfScCuHg] _chemical_formula_sum '[Hf4 Sc4 Cu4 Hg4]' _cell_volume [312.3899] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001063229
VFeTc
data_[V2Fe2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.6267] _cell_length_b [2.5882] _cell_length_c [6.4433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [VFeTc] _chemical_formula_sum '[V2 Fe2 Tc2]' _cell_volume [77.1564] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.5000 0.5000 1 Fe Fe1 2 0.2500 0.0000 0.2148 1 Tc Tc2 2 0.2500 0.5000 0.8729 1 ]
OQMD
938157
SrAlAg
data_[Sr4Al4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0043] _cell_length_b [7.0043] _cell_length_c [7.0043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrAlAg] _chemical_formula_sum '[Sr4 Al4 Ag4]' _cell_volume [343.6275] _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 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003802358
Al2MoSe
data_[Al4Mo2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8094] _cell_length_b [7.8200] _cell_length_c [2.8813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Al2MoSe] _chemical_formula_sum '[Al4 Mo2 Se2]' _cell_volume [130.8944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2500 0.2500 0.0000 1 Mo Mo1 2 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004868795
LiIn2GaBr4
data_[Li4In8Ga4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.8390] _cell_length_b [9.0748] _cell_length_c [12.6240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiIn2GaBr4] _chemical_formula_sum '[Li4 In8 Ga4 Br16]' _cell_volume [1012.5946] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 In In1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.2500 1 Ga Ga3 4 0.0000 0.0000 0.5000 1 Br Br4 8 0.0000 0.0316 0.7450 1 Br Br5 8 0.2392 0.2500 0.5217 1 ]
ALEX_PBE
agm002878904
Rb2PtAu
data_[Rb8Pt4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.8507] _cell_length_b [11.8507] _cell_length_c [5.2788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Rb2PtAu] _chemical_formula_sum '[Rb8 Pt4 Au4]' _cell_volume [741.3500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0785 0.2500 0.6250 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003666361
Ho4SnRh7
data_[Ho8Sn2Rh14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9992] _cell_length_b [5.0144] _cell_length_c [9.9321] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0956] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho4SnRh7] _chemical_formula_sum '[Ho8 Sn2 Rh14]' _cell_volume [473.9454] _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 0.0926 0.5000 0.7812 1 Ho Ho1 4 0.2336 0.0000 0.6566 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0826 0.0000 0.3043 1 Rh Rh4 4 0.1275 0.5000 0.5120 1 Rh Rh5 4 0.2049 0.0000 0.9154 1 Rh Rh6 2 0.0000 0.5000 0.0000 1 ]
OQMD
1730023
YbReF6
data_[Yb4Re4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Re 1.9000 1.3500 0.7125 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1764] _cell_length_b [8.1764] _cell_length_c [8.1764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbReF6] _chemical_formula_sum '[Yb4 Re4 F24]' _cell_volume [546.6131] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.0000 0.0000 1 F F2 24 0.0000 0.0000 0.2387 1 ]
ALEX_PBE
agm004531588
Pr2NiAs4Pd3
data_[Pr2Ni1As4Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3993] _cell_length_b [4.3993] _cell_length_c [9.9488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2NiAs4Pd3] _chemical_formula_sum '[Pr2 Ni1 As4 Pd3]' _cell_volume [192.5511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.2544 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.6238 1 As As3 1 0.0000 0.0000 0.0000 1 As As4 1 0.5000 0.5000 0.0000 1 Pd Pd5 2 0.0000 0.5000 0.8741 1 Pd Pd6 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005108912
Sm2CdTe
data_[Sm6Cd3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1297] _cell_length_b [4.1297] _cell_length_c [25.3281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sm2CdTe] _chemical_formula_sum '[Sm6 Cd3 Te3]' _cell_volume [374.0934] _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 [ Sm Sm0 3 0.0000 0.0000 0.7510 1 Sm Sm1 3 0.0000 0.0000 0.9157 1 Cd Cd2 3 0.0000 0.0000 0.3327 1 Te Te3 3 0.0000 0.0000 0.5007 1 ]
OQMD
1059216
TcPbNO
data_[Tc2Pb2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8489] _cell_length_b [3.8489] _cell_length_c [8.7895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TcPbNO] _chemical_formula_sum '[Tc2 Pb2 N2 O2]' _cell_volume [130.2050] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.5000 1 Pb Pb1 2 0.0000 0.5000 0.8567 1 N N2 2 0.0000 0.5000 0.4179 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003314170
Rb2Ag2Cl5
data_[Rb2Ag2Cl5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0686] _cell_length_b [5.0686] _cell_length_c [10.5467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2Ag2Cl5] _chemical_formula_sum '[Rb2 Ag2 Cl5]' _cell_volume [270.9540] _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 0.0000 0.0000 0.0000 1 Rb Rb1 1 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.5000 0.5000 0.2424 1 Cl Cl3 4 0.0000 0.5000 0.2106 1 Cl Cl4 1 0.5000 0.5000 0.5000 1 ]
OQMD
447116
Li2CuTe
data_[Li8Cu4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3969] _cell_length_b [6.3969] _cell_length_c [6.3969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2CuTe] _chemical_formula_sum '[Li8 Cu4 Te4]' _cell_volume [261.7601] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003708715
PrEr3Mg
data_[Pr8Er24Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.1655] _cell_length_b [14.1347] _cell_length_c [7.2750] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7846] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PrEr3Mg] _chemical_formula_sum '[Pr8 Er24 Mg8]' _cell_volume [1228.8851] _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 [ Pr Pr0 8 0.1158 0.3112 0.6848 1 Er Er1 8 0.1194 0.4505 0.1098 1 Er Er2 8 0.1378 0.1456 0.0285 1 Er Er3 8 0.1798 0.1055 0.5317 1 Mg Mg4 4 0.0000 0.0017 0.7500 1 Mg Mg5 4 0.0000 0.2681 0.2500 1 ]
OQMD
503964
PrGdRu2
data_[Pr4Gd4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9385] _cell_length_b [6.9385] _cell_length_c [6.9385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrGdRu2] _chemical_formula_sum '[Pr4 Gd4 Ru8]' _cell_volume [334.0399] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004992499
CsZnSnSb2
data_[Cs4Zn4Sn4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6032] _cell_length_b [4.5372] _cell_length_c [12.3094] _cell_angle_alpha [90.0000] _cell_angle_beta [122.1486] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsZnSnSb2] _chemical_formula_sum '[Cs4 Zn4 Sn4 Sb8]' _cell_volume [737.8201] _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 4 0.1709 0.0000 0.6519 1 Zn Zn1 4 0.0741 0.0000 0.2437 1 Sn Sn2 4 0.1396 0.5000 0.9144 1 Sb Sb3 4 0.0581 0.5000 0.3408 1 Sb Sb4 4 0.1092 0.0000 0.0472 1 ]
ALEX_PBE
agm004440279
ZnCrAg2
data_[Zn2Cr2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4909] _cell_length_b [3.0817] _cell_length_c [4.7453] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8486] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZnCrAg2] _chemical_formula_sum '[Zn2 Cr2 Ag4]' _cell_volume [133.5144] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.2531 0.5000 0.2472 1 Cr Cr1 2 0.4923 0.0000 0.4975 1 Ag Ag2 2 0.0075 0.0000 0.0139 1 Ag Ag3 2 0.2472 0.0000 0.7414 1 ]
ALEX_PBE
agm003525274
Zr(Bi4Au)2
data_[Zr2Bi16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6198] _cell_length_b [8.9625] _cell_length_c [5.9403] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0179] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr(Bi4Au)2] _chemical_formula_sum '[Zr2 Bi16 Au4]' _cell_volume [689.5521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.0000 1 Bi Bi1 8 0.1178 0.2835 0.9454 1 Bi Bi2 4 0.0888 0.5000 0.3793 1 Bi Bi3 4 0.1194 0.0000 0.5844 1 Au Au4 4 0.2235 0.0000 0.2055 1 ]
ALEX_SCAN
agm002348350
Ni2PtRh
data_[Ni2Pt1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7514] _cell_length_b [3.7514] _cell_length_c [3.5125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ni2PtRh] _chemical_formula_sum '[Ni2 Pt1 Rh1]' _cell_volume [49.4322] _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 2 0.0000 0.5000 0.0000 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm003285086
LaI2
data_[La2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.2022] _cell_length_b [4.2022] _cell_length_c [15.2364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [LaI2] _chemical_formula_sum '[La2 I4]' _cell_volume [233.0051] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.4963 1 I I1 2 0.0000 0.0000 0.1333 1 I I2 2 0.3333 0.6667 0.8592 1 ]
OQMD
1552880
GdHo(NbSi)2
data_[Gd1Ho1Nb2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0100] _cell_length_b [4.0100] _cell_length_c [7.8057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [GdHo(NbSi)2] _chemical_formula_sum '[Gd1 Ho1 Nb2 Si2]' _cell_volume [125.5163] _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 [ Gd Gd0 1 0.0000 0.0000 0.3537 1 Ho Ho1 1 0.5000 0.5000 0.6471 1 Nb Nb2 2 0.0000 0.5000 0.9998 1 Si Si3 1 0.0000 0.0000 0.7604 1 Si Si4 1 0.5000 0.5000 0.2393 1 ]
OQMD
541149
EuPaRe2
data_[Eu4Pa4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8650] _cell_length_b [6.8650] _cell_length_c [6.8650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuPaRe2] _chemical_formula_sum '[Eu4 Pa4 Re8]' _cell_volume [323.5364] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003511722
Ac2TcN7
data_[Ac8Tc4N28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9451] _cell_length_b [7.9451] _cell_length_c [7.9451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2TcN7] _chemical_formula_sum '[Ac8 Tc4 N28]' _cell_volume [501.5358] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 N N2 24 0.0000 0.0000 0.2500 1 N N3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005676586
AcScSi
data_[Ac2Sc2Si2] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4612] _cell_length_b [4.4612] _cell_length_c [8.1472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcScSi] _chemical_formula_sum '[Ac2 Sc2 Si2]' _cell_volume [162.1463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.6518 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.2135 1 ]
ALEX_PBE
agm002852537
LaMgS2
data_[La4Mg4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2182] _cell_length_b [6.2182] _cell_length_c [11.8444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaMgS2] _chemical_formula_sum '[La4 Mg4 S8]' _cell_volume [457.9801] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2012 0.2500 0.6250 1 ]
ALEX_PBE
agm002437343
Ca3AgPt
data_[Ca3Ag1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4722] _cell_length_b [5.4722] _cell_length_c [5.4722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3AgPt] _chemical_formula_sum '[Ca3 Ag1 Pt1]' _cell_volume [163.8633] _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 3 0.0000 0.0000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004822717
Pm4AsP2Se
data_[Pm4As1P2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2193] _cell_length_b [4.1690] _cell_length_c [7.2468] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3029] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pm4AsP2Se] _chemical_formula_sum '[Pm4 As1 P2 Se1]' _cell_volume [205.8479] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.2500 0.5000 0.2405 1 Pm Pm1 2 0.2583 0.0000 0.7632 1 As As2 1 0.5000 0.0000 0.5000 1 P P3 1 0.0000 0.0000 0.0000 1 P P4 1 0.5000 0.5000 0.0000 1 Se Se5 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005601795
Nd2(HoSe2)3
data_[Nd4Ho6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1261] _cell_length_b [12.2802] _cell_length_c [7.1667] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2994] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2(HoSe2)3] _chemical_formula_sum '[Nd4 Ho6 Se12]' _cell_volume [591.9118] _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 0.1650 0.0000 1 Ho Ho1 4 0.0000 0.3341 0.5000 1 Ho Ho2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2499 0.1636 0.7396 1 Se Se4 4 0.2394 0.5000 0.7429 1 ]
ALEX_PBE
agm003029083
Zn2BiPt2
data_[Zn4Bi2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7198] _cell_length_b [7.7198] _cell_length_c [2.9516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn2BiPt2] _chemical_formula_sum '[Zn4 Bi2 Pt4]' _cell_volume [175.8975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1221 0.3779 0.0000 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.1707 0.6707 0.5000 1 ]
ALEX_PBE
agm003935181
K2MnCl
data_[K4Mn2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8144] _cell_length_b [3.9633] _cell_length_c [19.5606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [K2MnCl] _chemical_formula_sum '[K4 Mn2 Cl2]' _cell_volume [295.7143] _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 0.9247 1 K K1 2 0.0000 0.5000 0.7215 1 Mn Mn2 2 0.0000 0.0000 0.5568 1 Cl Cl3 2 0.0000 0.5000 0.2970 1 ]
ALEX_PBE
agm006016778
Pr4MgGa12
data_[Pr8Mg2Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.9640] _cell_length_b [8.9640] _cell_length_c [8.9640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Pr4MgGa12] _chemical_formula_sum '[Pr8 Mg2 Ga24]' _cell_volume [720.2889] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2500 0.2500 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Ga Ga2 12 0.0000 0.0000 0.3145 1 Ga Ga3 12 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm001265173
SmCuIr
data_[Sm1Cu1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2917] _cell_length_b [4.2917] _cell_length_c [3.7493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SmCuIr] _chemical_formula_sum '[Sm1 Cu1 Ir1]' _cell_volume [59.8053] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.3333 0.6667 0.5000 1 Ir Ir2 1 0.6667 0.3333 0.5000 1 ]
ALEX_PBE
agm004591732
PrSb2P2Pt7
data_[Pr2Sb4P4Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0069] _cell_length_b [4.0069] _cell_length_c [29.8306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PrSb2P2Pt7] _chemical_formula_sum '[Pr2 Sb4 P4 Pt14]' _cell_volume [478.9292] _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 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.2119 1 P P2 4 0.0000 0.0000 0.3794 1 Pt Pt3 8 0.0000 0.5000 0.0778 1 Pt Pt4 4 0.0000 0.0000 0.3023 1 Pt Pt5 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005969961
ReTc5B3
data_[Re4Tc20B12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0527] _cell_length_b [6.3153] _cell_length_c [8.9444] _cell_angle_alpha [90.0000] _cell_angle_beta [117.4266] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ReTc5B3] _chemical_formula_sum '[Re4 Tc20 B12]' _cell_volume [453.8772] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 8 0.0862 0.2274 0.9088 1 Tc Tc1 4 0.0000 0.3071 0.5000 1 Tc Tc2 4 0.2231 0.0000 0.2007 1 Re Re3 4 0.2313 0.5000 0.2076 1 Tc Tc4 4 0.2493 0.5000 0.4948 1 B B5 4 0.0051 0.5000 0.7202 1 B B6 4 0.0088 0.0000 0.3040 1 B B7 2 0.0000 0.0000 0.5000 1 B B8 2 0.0000 0.5000 0.0000 1 ]