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8.78k
ALEX_PBE
agm003673959
Nd5TmTl5
data_[Nd10Tm2Tl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.8202] _cell_length_b [7.2068] _cell_length_c [16.6241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd5TmTl5] _chemical_formula_sum '[Nd10 Tm2 Tl10]' _cell_volume [697.3047] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3612 1 Nd Nd1 4 0.0000 0.5000 0.3099 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 Tl Tl4 8 0.0000 0.2248 0.1604 1 Tl Tl5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004696779
K3U3AlS8
data_[K9U9Al3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8907] _cell_length_b [7.8907] _cell_length_c [22.6015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3U3AlS8] _chemical_formula_sum '[K9 U9 Al3 S24]' _cell_volume [1218.6976] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.0000 1 U U1 9 0.0000 0.5000 0.5000 1 Al Al2 3 0.0000 0.0000 0.5000 1 S S3 18 0.0263 0.5132 0.2283 1 S S4 6 0.0000 0.0000 0.2355 1 ]
ALEX_PBE
agm001338698
CaSnHgBi
data_[Ca4Sn4Hg4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7425] _cell_length_b [7.7425] _cell_length_c [7.7425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaSnHgBi] _chemical_formula_sum '[Ca4 Sn4 Hg4 Bi4]' _cell_volume [464.1396] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005749302
Ho4Tm9Hg11
data_[Ho8Tm18Hg22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [15.6851] _cell_length_b [22.0999] _cell_length_c [3.5250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho4Tm9Hg11] _chemical_formula_sum '[Ho8 Tm18 Hg22]' _cell_volume [1221.8935] _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 8 0.1633 0.0847 0.5000 1 Tm Tm1 8 0.1125 0.4091 0.5000 1 Tm Tm2 8 0.1154 0.2357 0.5000 1 Tm Tm3 2 0.0000 0.0000 0.5000 1 Hg Hg4 8 0.2329 0.3216 0.0000 1 Hg Hg5 4 0.0000 0.1292 0.0000 1 Hg Hg6 4 0.0000 0.3211 0.0000 1 Hg Hg7 4 0.2191 0.5000 0.0000 1 Hg Hg8 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004632825
Sm2Y6ErTm3
data_[Sm4Y12Er2Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1598] _cell_length_b [10.6568] _cell_length_c [11.7811] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9951] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Y6ErTm3] _chemical_formula_sum '[Sm4 Y12 Er2 Tm6]' _cell_volume [761.6110] _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 [ Sm Sm0 4 0.0000 0.3333 0.0000 1 Y Y1 8 0.2489 0.3336 0.7474 1 Y Y2 4 0.2480 0.0000 0.7472 1 Er Er3 2 0.0000 0.0000 0.0000 1 Tm Tm4 4 0.0000 0.1664 0.5000 1 Tm Tm5 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003672402
Pr(AlPd2)4
data_[Pr2Al8Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.8670] _cell_length_b [8.8670] _cell_length_c [5.3945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr(AlPd2)4] _chemical_formula_sum '[Pr2 Al8 Pd16]' _cell_volume [424.1367] _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 Al Al1 8 0.2500 0.2500 0.2500 1 Pd Pd2 8 0.0000 0.2244 0.5000 1 Pd Pd3 8 0.0000 0.3387 0.0000 1 ]
ALEX_PBE
agm003862503
ZrReCl2
data_[Zr4Re4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5436] _cell_length_b [6.5436] _cell_length_c [6.5436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrReCl2] _chemical_formula_sum '[Zr4 Re4 Cl8]' _cell_volume [280.1888] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002792050
LaAsIr2
data_[La4As4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8207] _cell_length_b [4.8207] _cell_length_c [16.5045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaAsIr2] _chemical_formula_sum '[La4 As4 Ir8]' _cell_volume [383.5492] _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 As As1 4 0.0000 0.0000 0.5000 1 Ir Ir2 8 0.0855 0.2500 0.6250 1 ]
ALEX_PBE
agm006034434
Nb2GaSe4
data_[Nb8Ga4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.0871] _cell_length_b [7.7283] _cell_length_c [7.5188] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9551] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Nb2GaSe4] _chemical_formula_sum '[Nb8 Ga4 Se16]' _cell_volume [623.2702] _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 [ Nb Nb0 4 0.0886 0.2797 0.5761 1 Nb Nb1 2 0.3918 0.0000 0.1748 1 Nb Nb2 2 0.3938 0.0000 0.5634 1 Ga Ga3 2 0.3705 0.5000 0.5730 1 Ga Ga4 2 0.4849 0.5000 0.9922 1 Se Se5 4 0.3503 0.2666 0.3169 1 Se Se6 4 0.3569 0.2209 0.8442 1 Se Se7 2 0.1260 0.5000 0.3620 1 Se Se8 2 0.1276 0.5000 0.8618 1 Se Se9 2 0.1319 0.0000 0.8569 1 Se Se10 2 0.1319 0.0000 0.3912 1 ]
ALEX_PBE
agm001535855
NbFeTeO2
data_[Nb1Fe1Te1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0084] _cell_length_b [4.0084] _cell_length_c [5.0114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbFeTeO2] _chemical_formula_sum '[Nb1 Fe1 Te1 O2]' _cell_volume [80.5210] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.5000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.5000 0.5000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004844497
Sr2PmPaP4
data_[Sr2Pm1Pa1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2360] _cell_length_b [4.2072] _cell_length_c [7.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0315] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sr2PmPaP4] _chemical_formula_sum '[Sr2 Pm1 Pa1 P4]' _cell_volume [212.1020] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.5000 0.5000 1 Sr Sr1 1 0.5000 0.0000 0.5000 1 Pm Pm2 1 0.0000 0.0000 0.0000 1 Pa Pa3 1 0.5000 0.5000 0.0000 1 P P4 2 0.2560 0.5000 0.2203 1 P P5 2 0.2735 0.0000 0.7845 1 ]
ALEX_PBE
agm005229827
CuN4O3
data_[Cu2N8O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [9.0485] _cell_length_b [9.0485] _cell_length_c [3.7734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [190] _chemical_formula_structural [CuN4O3] _chemical_formula_sum '[Cu2 N8 O6]' _cell_volume [267.5592] _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 [ Cu Cu0 2 0.0000 0.0000 0.2500 1 N N1 6 0.0003 0.7884 0.2500 1 N N2 2 0.3333 0.6667 0.2500 1 O O3 6 0.1883 0.5357 0.2500 1 ]
ALEX_PBE
agm004877126
RbCr2CdO8
data_[Rb3Cr6Cd3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.3686] _cell_length_b [5.3686] _cell_length_c [24.6069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [RbCr2CdO8] _chemical_formula_sum '[Rb3 Cr6 Cd3 O24]' _cell_volume [614.1912] _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 3 0.0000 -0.0000 0.5000 1 Cr Cr1 6 0.0000 0.0000 0.2569 1 Cd Cd2 3 -0.0000 0.0000 0.0000 1 O O3 18 0.0163 0.7124 0.7218 1 O O4 6 0.0000 0.0000 0.1901 1 ]
OQMD
1056731
HfZrNO
data_[Hf1Zr1N1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2142] _cell_length_b [3.2142] _cell_length_c [4.5699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfZrNO] _chemical_formula_sum '[Hf1 Zr1 N1 O1]' _cell_volume [47.2111] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002441219
Sr3CaMn
data_[Sr3Ca1Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.0755] _cell_length_b [6.0755] _cell_length_c [6.0755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3CaMn] _chemical_formula_sum '[Sr3 Ca1 Mn1]' _cell_volume [224.2607] _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 3 0.0000 0.5000 0.5000 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 Mn Mn2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004981837
LaPr6DyTm2
data_[La4Pr24Dy4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3610] _cell_length_b [15.3553] _cell_length_c [9.8324] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3310] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LaPr6DyTm2] _chemical_formula_sum '[La4 Pr24 Dy4 Tm8]' _cell_volume [1398.4045] _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 0.4057 0.2500 1 Pr Pr1 8 0.0655 0.1734 0.4448 1 Pr Pr2 8 0.0969 0.3936 0.6205 1 Pr Pr3 8 0.2092 0.2251 0.8173 1 Dy Dy4 4 0.0000 0.0309 0.7500 1 Tm Tm5 8 0.2417 0.0471 0.0475 1 ]
OQMD
1148811
LuHg2Pt
data_[Lu4Hg8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0919] _cell_length_b [8.0919] _cell_length_c [8.0919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuHg2Pt] _chemical_formula_sum '[Lu4 Hg8 Pt4]' _cell_volume [529.8436] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002176082
Au3O
data_[Au6O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.4506] _cell_length_b [5.4506] _cell_length_c [5.0794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Au3O] _chemical_formula_sum '[Au6 O2]' _cell_volume [130.6892] _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 [ Au Au0 6 0.0000 0.3126 0.2107 1 O O1 2 0.3333 0.6667 0.5000 1 ]
OQMD
450043
ZnBMo2
data_[Zn4B4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8941] _cell_length_b [5.8941] _cell_length_c [5.8941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZnBMo2] _chemical_formula_sum '[Zn4 B4 Mo8]' _cell_volume [204.7660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 B B1 4 0.0000 0.0000 0.5000 1 Mo Mo2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001031712
UHRh
data_[U8H8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.4354] _cell_length_b [8.0217] _cell_length_c [7.9916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [UHRh] _chemical_formula_sum '[U8 H8 Rh8]' _cell_volume [348.4380] _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 [ U U0 8 0.0000 0.1417 0.9121 1 H H1 8 0.0000 0.1439 0.6069 1 Rh Rh2 8 0.2500 0.1142 0.2500 1 ]
ALEX_PBE
agm004833773
Pr2DyScTe4
data_[Pr2Dy1Sc1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5393] _cell_length_b [4.3275] _cell_length_c [7.7922] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6258] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr2DyScTe4] _chemical_formula_sum '[Pr2 Dy1 Sc1 Te4]' _cell_volume [240.9123] _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 1 0.0000 0.5000 0.5000 1 Pr Pr1 1 0.5000 0.0000 0.5000 1 Dy Dy2 1 0.5000 0.5000 0.0000 1 Sc Sc3 1 0.0000 0.0000 0.0000 1 Te Te4 2 0.2349 0.5000 0.2257 1 Te Te5 2 0.2497 0.0000 0.7694 1 ]
MP
mp-722245
K2H2C2S2N2O
data_[K8H8C8S8N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3612] _cell_length_b [8.1183] _cell_length_c [9.8801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2H2C2S2N2O] _chemical_formula_sum '[K8 H8 C8 S8 N8 O4]' _cell_volume [831.0657] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1659 0.0011 0.7335 1 H H1 4 0.0052 0.7500 0.5093 1 H H2 4 0.0450 0.2500 0.3386 1 C C3 4 0.0670 0.7500 0.1131 1 C C4 4 0.0899 0.2500 0.0562 1 S S5 4 0.0933 0.7500 0.2855 1 S S6 4 0.1958 0.7500 0.0029 1 N N7 4 0.0581 0.2500 0.9292 1 N N8 4 0.1314 0.2500 0.1685 1 O O9 4 0.0333 0.7500 0.6041 1 ]
ALEX_PBE
agm004137649
SrRh2Cl
data_[Sr2Rh4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.3026] _cell_length_b [4.7531] _cell_length_c [7.4933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrRh2Cl] _chemical_formula_sum '[Sr2 Rh4 Cl2]' _cell_volume [153.2425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Rh Rh1 4 0.0000 0.0000 0.2973 1 Cl Cl2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002065865
GaPdBr
data_[Ga2Pd2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.5786] _cell_length_b [11.0061] _cell_length_c [3.3532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [GaPdBr] _chemical_formula_sum '[Ga2 Pd2 Br2]' _cell_volume [132.0719] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 2 0.0000 0.3325 0.9583 1 Pd Pd1 2 0.0000 0.5723 0.9303 1 Br Br2 2 0.0000 0.1548 0.4970 1 ]
ALEX_PBE
agm003961956
ZrBeMo2
data_[Zr3Be3Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8341] _cell_length_b [2.8341] _cell_length_c [28.0268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrBeMo2] _chemical_formula_sum '[Zr3 Be3 Mo6]' _cell_volume [194.9528] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.4930 1 Be Be1 3 0.0000 0.0000 0.7443 1 Mo Mo2 3 0.0000 0.0000 0.0071 1 Mo Mo3 3 0.0000 0.0000 0.2556 1 ]
ALEX_PBE
agm001991534
ThZn2Cu
data_[Th3Zn6Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2206] _cell_length_b [4.2206] _cell_length_c [15.2501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ThZn2Cu] _chemical_formula_sum '[Th3 Zn6 Cu3]' _cell_volume [235.2610] _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 [ Th Th0 3 0.0000 0.0000 0.0000 1 Zn Zn1 6 0.0000 0.0000 0.2087 1 Cu Cu2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001377438
PrSmAlAu
data_[Pr4Sm4Al4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4827] _cell_length_b [7.4827] _cell_length_c [7.4827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrSmAlAu] _chemical_formula_sum '[Pr4 Sm4 Al4 Au4]' _cell_volume [418.9627] _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 Sm Sm1 4 0.0000 0.0000 0.5000 1 Al Al2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm002320025
ThSn2Pt
data_[Th4Sn8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3111] _cell_length_b [11.3040] _cell_length_c [7.9364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThSn2Pt] _chemical_formula_sum '[Th4 Sn8 Pt4]' _cell_volume [386.7638] _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 [ Th Th0 4 0.0000 0.0543 0.2500 1 Sn Sn1 8 0.0000 0.3625 0.0585 1 Pt Pt2 4 0.0000 0.2467 0.7500 1 ]
ALEX_PBE
agm001421371
BaMnCrCu2
data_[Ba1Mn1Cr1Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9071] _cell_length_b [4.9071] _cell_length_c [4.3452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaMnCrCu2] _chemical_formula_sum '[Ba1 Mn1 Cr1 Cu2]' _cell_volume [104.6308] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 Cu Cu3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004881334
Mn2TlAuBr8
data_[Mn2Tl1Au1Br8] 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 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.9069] _cell_length_b [6.9069] _cell_length_c [9.5101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Mn2TlAuBr8] _chemical_formula_sum '[Mn2 Tl1 Au1 Br8]' _cell_volume [392.8959] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.3333 0.6667 0.7437 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.0000 0.0000 0.5000 1 Br Br3 6 0.0050 0.3160 0.6753 1 Br Br4 2 0.3333 0.6667 0.9941 1 ]
ALEX_PBE
agm004912930
NpZn2H8Rh
data_[Np1Zn2H8Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.3374] _cell_length_b [4.5502] _cell_length_c [5.2988] _cell_angle_alpha [84.0799] _cell_angle_beta [89.0307] _cell_angle_gamma [89.1567] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NpZn2H8Rh] _chemical_formula_sum '[Np1 Zn2 H8 Rh1]' _cell_volume [103.9961] _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 [ Np Np0 1 0.0000 0.5000 0.5000 1 Zn Zn1 2 0.4910 0.9057 0.7354 1 H H2 2 0.0968 0.0318 0.3121 1 H H3 2 0.1886 0.6765 0.0390 1 H H4 2 0.2742 0.2265 0.8640 1 H H5 2 0.4985 0.5406 0.6860 1 Rh Rh6 1 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002934500
Na2AlPd2
data_[Na4Al2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4324] _cell_length_b [3.4324] _cell_length_c [14.4800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2AlPd2] _chemical_formula_sum '[Na4 Al2 Pd4]' _cell_volume [170.5922] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.5000 0.2500 1 Al Al1 2 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.4104 1 ]
ALEX_PBE
agm004617933
Th6Hg3PC2
data_[Th12Hg6P2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7252] _cell_length_b [11.6162] _cell_length_c [8.2702] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5983] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6Hg3PC2] _chemical_formula_sum '[Th12 Hg6 P2 C4]' _cell_volume [622.2816] _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 8 0.2398 0.1776 0.1899 1 Th Th1 4 0.2043 0.5000 0.1809 1 Hg Hg2 4 0.0000 0.1482 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.5000 1 P P4 2 0.0000 0.0000 0.0000 1 C C5 4 0.0000 0.3293 0.0000 1 ]
ALEX_PBE
agm005784684
KNd2F6
data_[K2Nd4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1774] _cell_length_b [4.1774] _cell_length_c [17.9197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KNd2F6] _chemical_formula_sum '[K2 Nd4 F12]' _cell_volume [312.7140] _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 Nd Nd1 4 0.0000 0.0000 0.3374 1 F F2 8 0.0000 0.5000 0.1039 1 F F3 4 0.0000 0.5000 0.2500 1 ]
MP
mp-1761
LuIr2
data_[Lu8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5176] _cell_length_b [7.5176] _cell_length_c [7.5176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LuIr2] _chemical_formula_sum '[Lu8 Ir16]' _cell_volume [424.8554] _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 [ Lu Lu0 8 0.0000 0.0000 0.5000 1 Ir Ir1 16 0.1250 0.1250 0.1250 1 ]
ALEX_PBE
agm005798597
LaY2Hg
data_[La4Y8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5045] _cell_length_b [8.0365] _cell_length_c [6.6521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LaY2Hg] _chemical_formula_sum '[La4 Y8 Hg4]' _cell_volume [508.1052] _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 0.0271 0.2500 0.9044 1 Y Y1 8 0.1789 0.0380 0.3942 1 Hg Hg2 4 0.1011 0.7500 0.6486 1 ]
ALEX_PBE
agm003435834
Li2TiPd3
data_[Li2Ti1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1304] _cell_length_b [3.1304] _cell_length_c [8.8071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2TiPd3] _chemical_formula_sum '[Li2 Ti1 Pd3]' _cell_volume [86.3056] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.5000 0.5000 0.1544 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.0000 0.3297 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004973488
KCr(PO3)2
data_[K3Cr3P6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2663] _cell_length_b [5.2663] _cell_length_c [18.7685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KCr(PO3)2] _chemical_formula_sum '[K3 Cr3 P6 O18]' _cell_volume [450.7850] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Cr Cr1 3 -0.0000 0.0000 0.5000 1 P P2 6 0.0000 0.0000 0.2474 1 O O3 18 0.0185 0.4227 0.8973 1 ]
ALEX_PBE
agm005165894
AcNd2Dy5Ho
data_[Ac4Nd8Dy20Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.8559] _cell_length_b [8.8559] _cell_length_c [15.6187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [AcNd2Dy5Ho] _chemical_formula_sum '[Ac4 Nd8 Dy20 Ho4]' _cell_volume [1224.9150] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.2500 1 Nd Nd1 8 0.1169 0.3831 0.0000 1 Dy Dy2 16 0.2067 0.2933 0.3668 1 Dy Dy3 4 0.0000 0.0000 0.0000 1 Ho Ho4 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm003557779
Tl3ZnCl4
data_[Tl6Zn2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.1250] _cell_length_b [11.6143] _cell_length_c [6.5367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Tl3ZnCl4] _chemical_formula_sum '[Tl6 Zn2 Cl8]' _cell_volume [540.9281] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2445 0.9612 0.9756 1 Tl Tl1 2 0.0000 0.4571 0.9556 1 Zn Zn2 2 0.0000 0.6979 0.5133 1 Cl Cl3 4 0.2388 0.2245 0.8689 1 Cl Cl4 2 0.0000 0.5015 0.4683 1 Cl Cl5 2 0.0000 0.7317 0.8585 1 ]
ALEX_PBE
agm003382071
Ba3(AgPd)4
data_[Ba6Ag8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.3356] _cell_length_b [8.3356] _cell_length_c [8.3356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Ba3(AgPd)4] _chemical_formula_sum '[Ba6 Ag8 Pd8]' _cell_volume [579.1861] _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 6 0.0000 0.0000 0.5000 1 Ag Ag1 8 0.1979 0.8021 0.1979 1 Pd Pd2 8 0.1184 0.1184 0.1184 1 ]
ALEX_PBE
agm005639308
La2Nd4Y5
data_[La4Nd8Y10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.8677] _cell_length_b [5.8625] _cell_length_c [6.5417] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8584] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Nd4Y5] _chemical_formula_sum '[La4 Nd8 Y10]' _cell_volume [760.9923] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0966 0.5000 0.5411 1 Nd Nd1 4 0.0301 0.0000 0.2650 1 Nd Nd2 4 0.1953 0.5000 0.0739 1 Y Y3 4 0.1331 0.0000 0.8732 1 Y Y4 4 0.2128 0.0000 0.3944 1 Y Y5 2 0.0000 0.5000 0.0000 1 ]
OQMD
1439847
PtO2
data_[Pt4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [3.2290] _cell_length_b [5.4213] _cell_length_c [7.5858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [PtO2] _chemical_formula_sum '[Pt4 O8]' _cell_volume [132.7907] _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 [ Pt Pt0 4 0.0000 0.0000 0.5000 1 O O1 8 0.0000 0.1635 0.1189 1 ]
ALEX_PBE
agm005750986
AcHF2
data_[Ac2H2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2161] _cell_length_b [4.0367] _cell_length_c [6.6063] _cell_angle_alpha [90.0000] _cell_angle_beta [116.4619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcHF2] _chemical_formula_sum '[Ac2 H2 F4]' _cell_volume [148.4015] _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 0.3338 0.7500 0.6780 1 H H1 2 0.3524 0.2500 0.4497 1 F F2 2 0.0700 0.2500 0.6657 1 F F3 2 0.4159 0.7500 0.0914 1 ]
OQMD
501739
Be2NiMo
data_[Be8Ni4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5063] _cell_length_b [5.5063] _cell_length_c [5.5063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2NiMo] _chemical_formula_sum '[Be8 Ni4 Mo4]' _cell_volume [166.9441] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 8 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001420486
SrHRhI2
data_[Sr1H1Rh1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 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 [5.4310] _cell_length_b [5.4310] _cell_length_c [4.1414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrHRhI2] _chemical_formula_sum '[Sr1 H1 Rh1 I2]' _cell_volume [122.1562] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004542658
PuTh2(TeAs)2
data_[Pu2Th4Te4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2839] _cell_length_b [5.2839] _cell_length_c [15.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PuTh2(TeAs)2] _chemical_formula_sum '[Pu2 Th4 Te4 As4]' _cell_volume [440.3839] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.3903 1 Te Te2 4 0.0000 0.0000 0.1906 1 As As3 4 0.0000 0.5000 0.0000 1 ]
OQMD
496028
Dy2GeSb
data_[Dy8Ge4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4000] _cell_length_b [7.4000] _cell_length_c [7.4000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2GeSb] _chemical_formula_sum '[Dy8 Ge4 Sb4]' _cell_volume [405.2276] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004931616
Ac2BeGaPd6
data_[Ac6Be3Ga3Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0275] _cell_length_b [6.0275] _cell_length_c [19.0918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2BeGaPd6] _chemical_formula_sum '[Ac6 Be3 Ga3 Pd18]' _cell_volume [600.6915] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.2669 1 Be Be1 3 -0.0000 -0.0000 0.5000 1 Ga Ga2 3 0.0000 0.0000 0.0000 1 Pd Pd3 18 0.0136 0.5068 0.7683 1 ]
ALEX_PBE
agm004583395
La2Pr2NdY6
data_[La4Pr4Nd2Y12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2043] _cell_length_b [15.7862] _cell_length_c [9.6261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2Pr2NdY6] _chemical_formula_sum '[La4 Pr4 Nd2 Y12]' _cell_volume [790.8453] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1640 0.0000 1 Pr Pr1 4 0.0000 0.1761 0.5000 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 Y Y3 8 0.0000 0.3363 0.2568 1 Y Y4 4 0.0000 0.0000 0.2644 1 ]
ALEX_PBE
agm005652408
Li3(H2Pd)2
data_[Li6H8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.3214] _cell_length_b [10.4845] _cell_length_c [2.9218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Li3(H2Pd)2] _chemical_formula_sum '[Li6 H8 Pd4]' _cell_volume [193.6456] _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 0.1057 0.2915 0.5000 1 Li Li1 2 0.0000 0.0000 0.0000 1 H H2 4 0.1161 0.4069 0.0000 1 Pd Pd3 4 0.1806 0.5750 0.0000 1 H H4 4 0.2114 0.1542 0.0000 1 ]
ALEX_PBE
agm002038269
NaMgBe
data_[Na2Mg2Be2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8725] _cell_length_b [3.8725] _cell_length_c [10.5561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [NaMgBe] _chemical_formula_sum '[Na2 Mg2 Be2]' _cell_volume [137.0955] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.3677 1 Mg Mg1 2 0.0000 0.0000 0.1347 1 Be Be2 2 0.3333 0.6667 0.0003 1 ]
ALEX_PBE
agm001209130
HoTlIn2
data_[Ho1Tl1In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6466] _cell_length_b [4.6466] _cell_length_c [4.7393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoTlIn2] _chemical_formula_sum '[Ho1 Tl1 In2]' _cell_volume [102.3274] _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 [ Ho Ho0 1 0.5000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005786102
CeNdTm14
data_[Ce2Nd2Tm28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [10.9730] _cell_length_b [8.0145] _cell_length_c [11.1183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CeNdTm14] _chemical_formula_sum '[Ce2 Nd2 Tm28]' _cell_volume [977.7706] _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 0.5000 0.0000 0.1365 1 Nd Nd1 2 0.5000 0.0000 0.6980 1 Tm Tm2 8 0.2482 0.2120 0.6239 1 Tm Tm3 4 0.0000 0.2061 0.8340 1 Tm Tm4 4 0.2323 0.0000 0.3482 1 Tm Tm5 4 0.2633 0.0000 0.9017 1 Tm Tm6 4 0.5000 0.2068 0.4199 1 Tm Tm7 2 0.0000 0.0000 0.1065 1 Tm Tm8 2 0.0000 0.0000 0.5562 1 ]
ALEX_PBE
agm003688805
Pr6Y12Mg
data_[Pr18Y36Mg3] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.0712] _cell_length_b [12.0712] _cell_length_c [15.1846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr6Y12Mg] _chemical_formula_sum '[Pr18 Y36 Mg3]' _cell_volume [1916.1736] _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 [ Pr Pr0 18 0.0149 0.5919 0.6852 1 Y Y1 18 0.0029 0.8287 0.8123 1 Y Y2 18 0.0484 0.1952 0.4154 1 Mg Mg3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006131004
Pm12Pd6Pb
data_[Pm24Pd12Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [10.2739] _cell_length_b [10.2739] _cell_length_c [10.2739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Pm12Pd6Pb] _chemical_formula_sum '[Pm24 Pd12 Pb2]' _cell_volume [1084.4535] _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 24 0.0000 0.1847 0.3003 1 Pd Pd1 12 0.0000 0.3663 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
QE_TB
JQE-172340
BaScSb
data_[Ba1Sc1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaScSb] _chemical_formula_sum '[Ba1 Sc1 Sb1]' _cell_volume [151.7412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.2860 1 Sc Sc1 1 0.0000 0.0000 0.7590 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 ]
JARVIS-DFT
JVASP-109495
YO2
data_[Y4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3445] _cell_length_b [7.4892] _cell_length_c [4.2611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YO2] _chemical_formula_sum '[Y4 O8]' _cell_volume [170.5562] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.1665 0.2500 1 O O1 8 0.2000 0.1229 0.7500 1 ]
ALEX_PBE
agm004652390
LaSm2(DyP2)3
data_[La2Sm4Dy6P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0793] _cell_length_b [12.2598] _cell_length_c [7.0755] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4636] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaSm2(DyP2)3] _chemical_formula_sum '[La2 Sm4 Dy6 P12]' _cell_volume [578.9886] _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 Sm Sm1 4 0.0000 0.3331 0.0000 1 Dy Dy2 4 0.0000 0.1661 0.5000 1 Dy Dy3 2 0.0000 0.5000 0.5000 1 P P4 8 0.2450 0.3313 0.7413 1 P P5 4 0.2486 0.5000 0.2584 1 ]
ALEX_PBE
agm002478049
FeRu3I
data_[Fe1Ru3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4931] _cell_length_b [4.4931] _cell_length_c [4.4931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [FeRu3I] _chemical_formula_sum '[Fe1 Ru3 I1]' _cell_volume [90.7038] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Ru Ru1 3 0.0000 0.0000 0.5000 1 I I2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004302795
Cu2IrPt
data_[Cu2Ir1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3576] _cell_length_b [4.3576] _cell_length_c [2.8543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cu2IrPt] _chemical_formula_sum '[Cu2 Ir1 Pt1]' _cell_volume [54.1985] _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 [ Cu Cu0 2 0.0000 0.5000 0.0000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004228859
CdCoTe2
data_[Cd3Co3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8284] _cell_length_b [3.8284] _cell_length_c [22.4522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdCoTe2] _chemical_formula_sum '[Cd3 Co3 Te6]' _cell_volume [284.9797] _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 [ Cd Cd0 3 -0.0000 -0.0000 0.0000 1 Co Co1 3 0.0000 0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.2263 1 ]
ALEX_PBE
agm003618014
RbBi2Sb
data_[Rb4Bi8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5609] _cell_length_b [12.9615] _cell_length_c [8.2737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbBi2Sb] _chemical_formula_sum '[Rb4 Bi8 Sb4]' _cell_volume [596.3505] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.4023 0.2500 1 Bi Bi1 8 0.0000 0.1183 0.0590 1 Sb Sb2 4 0.0000 0.3170 0.7500 1 ]
ALEX_PBE
agm002412890
NbNi3B
data_[Nb1Ni3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8829] _cell_length_b [3.8829] _cell_length_c [3.8829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbNi3B] _chemical_formula_sum '[Nb1 Ni3 B1]' _cell_volume [58.5421] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Ni Ni1 3 0.0000 0.0000 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005084116
PmDyUO6
data_[Pm2Dy2U2O12] 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 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.8128] _cell_length_b [5.8128] _cell_length_c [9.6266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PmDyUO6] _chemical_formula_sum '[Pm2 Dy2 U2 O12]' _cell_volume [281.6923] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.3333 0.6667 0.2500 1 U U2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0229 0.3604 0.6364 1 ]
ALEX_PBE
agm001167515
Th5(PaZn4)3
data_[Th40Pa24Zn96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.6102] _cell_length_b [16.6102] _cell_length_c [16.6102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Th5(PaZn4)3] _chemical_formula_sum '[Th40 Pa24 Zn96]' _cell_volume [4582.7315] _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 [ Th Th0 24 0.0000 0.2500 0.3750 1 Th Th1 16 0.0000 0.0000 0.0000 1 Pa Pa2 24 0.0000 0.2500 0.1250 1 Zn Zn3 96 0.0022 0.5793 0.8458 1 ]
OQMD
385288
SrLa2Os
data_[Sr4La8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6093] _cell_length_b [7.6093] _cell_length_c [7.6093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrLa2Os] _chemical_formula_sum '[Sr4 La8 Os4]' _cell_volume [440.5943] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 La La1 8 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003893185
In2AgSb
data_[In4Ag2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6803] _cell_length_b [3.2814] _cell_length_c [5.7976] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In2AgSb] _chemical_formula_sum '[In4 Ag2 Sb2]' _cell_volume [197.5653] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2350 0.0000 0.2314 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004149765
ScIrRu2
data_[Sc2Ir2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3455] _cell_length_b [9.0831] _cell_length_c [2.7985] _cell_angle_alpha [90.0000] _cell_angle_beta [114.8951] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScIrRu2] _chemical_formula_sum '[Sc2 Ir2 Ru4]' _cell_volume [123.2515] _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 0.0000 1 Ru Ru1 4 0.2500 0.2500 0.5000 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004797166
TmSc2SnRh4
data_[Tm3Sc6Sn3Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6111] _cell_length_b [4.6111] _cell_length_c [22.6947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmSc2SnRh4] _chemical_formula_sum '[Tm3 Sc6 Sn3 Rh12]' _cell_volume [417.8928] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.2464 1 Sn Sn2 3 -0.0000 -0.0000 0.5000 1 Rh Rh3 6 0.0000 0.0000 0.1249 1 Rh Rh4 6 0.0000 0.0000 0.3766 1 ]
ALEX_PBE
agm005010952
La2TmCdO
data_[La2Tm1Cd1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1727] _cell_length_b [5.1727] _cell_length_c [4.6201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2TmCdO] _chemical_formula_sum '[La2 Tm1 Cd1 O1]' _cell_volume [123.6186] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1467844
YbSiAg
data_[Yb4Si4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1276] _cell_length_b [4.4462] _cell_length_c [7.6903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbSiAg] _chemical_formula_sum '[Yb4 Si4 Ag4]' _cell_volume [243.7126] _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 0.0008 0.2500 0.2040 1 Si Si1 4 0.2027 0.7500 0.4075 1 Ag Ag2 4 0.1883 0.2500 0.5804 1 ]
ALEX_SCAN
agm002352149
CdSnRh
data_[Cd3Sn3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3066] _cell_length_b [7.3066] _cell_length_c [3.5832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [CdSnRh] _chemical_formula_sum '[Cd3 Sn3 Rh3]' _cell_volume [165.6612] _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 [ Cd Cd0 3 0.0000 0.6056 0.5000 1 Sn Sn1 3 0.0000 0.2752 0.0000 1 Rh Rh2 2 0.3333 0.6667 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm004105318
LiYRu
data_[Li4Y4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9858] _cell_length_b [5.9858] _cell_length_c [5.9858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiYRu] _chemical_formula_sum '[Li4 Y4 Ru4]' _cell_volume [214.4741] _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 Y Y1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002423088
YBeTc3
data_[Y1Be1Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3279] _cell_length_b [4.3279] _cell_length_c [4.3279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YBeTc3] _chemical_formula_sum '[Y1 Be1 Tc3]' _cell_volume [81.0675] _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 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Tc Tc2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005629132
Sm(HoTm3)2
data_[Sm2Ho4Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4314] _cell_length_b [29.0568] _cell_length_c [3.5255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm(HoTm3)2] _chemical_formula_sum '[Sm2 Ho4 Tm12]' _cell_volume [556.3889] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1 Ho Ho1 4 0.0000 0.1757 0.0000 1 Tm Tm2 4 0.0000 0.0640 0.5000 1 Tm Tm3 4 0.0000 0.2852 0.5000 1 Tm Tm4 4 0.0000 0.3879 0.0000 1 ]
ALEX_PBE
agm001375774
CaPrMgAu
data_[Ca4Pr4Mg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5498] _cell_length_b [7.5498] _cell_length_c [7.5498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPrMgAu] _chemical_formula_sum '[Ca4 Pr4 Mg4 Au4]' _cell_volume [430.3303] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005481325
As5Ir
data_[As10Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.2796] _cell_length_b [3.5544] _cell_length_c [6.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6911] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [As5Ir] _chemical_formula_sum '[As10 Ir2]' _cell_volume [279.2522] _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 [ As As0 2 0.0567 0.0000 0.0098 1 As As1 2 0.0868 0.0000 0.6465 1 As As2 2 0.1960 0.5000 0.3130 1 As As3 2 0.2988 0.0000 0.7614 1 As As4 2 0.3333 0.0000 0.1632 1 Ir Ir5 2 0.1950 0.5000 0.9395 1 ]
ALEX_PBE
agm004820778
Tb4PdSe2S
data_[Tb4Pd1Se2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0987] _cell_length_b [3.9959] _cell_length_c [7.1027] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9783] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb4PdSe2S] _chemical_formula_sum '[Tb4 Pd1 Se2 S1]' _cell_volume [190.5193] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.2409 0.5000 0.2389 1 Tb Tb1 2 0.2541 0.0000 0.7631 1 Pd Pd2 1 0.5000 0.5000 0.0000 1 Se Se3 1 0.0000 0.5000 0.5000 1 Se Se4 1 0.5000 0.0000 0.5000 1 S S5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001149287
Dy2ErPd
data_[Dy2Er1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5744] _cell_length_b [3.5744] _cell_length_c [8.3364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy2ErPd] _chemical_formula_sum '[Dy2 Er1 Pd1]' _cell_volume [106.5087] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.5000 0.5000 0.2008 1 Er Er1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002002434
GdHf2S
data_[Gd3Hf6S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4598] _cell_length_b [3.4598] _cell_length_c [27.3864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdHf2S] _chemical_formula_sum '[Gd3 Hf6 S3]' _cell_volume [283.8983] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 3 0.0000 0.0000 0.0000 1 Hf Hf1 6 0.0000 0.0000 0.1119 1 S S2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005666134
CuO2F3
data_[Cu1O2F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.8781] _cell_length_b [2.9657] _cell_length_c [6.7151] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6940] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CuO2F3] _chemical_formula_sum '[Cu1 O2 F3]' _cell_volume [76.5375] _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 [ Cu Cu0 1 0.0000 0.5000 0.5000 1 O O1 2 0.3789 0.5000 0.0482 1 F F2 2 0.0440 0.0000 0.6900 1 F F3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm002542432
KNaCu3
data_[K1Na1Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1310] _cell_length_b [5.1310] _cell_length_c [5.1310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KNaCu3] _chemical_formula_sum '[K1 Na1 Cu3]' _cell_volume [135.0841] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.0000 1 Cu Cu2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003430525
Pm3BiH2
data_[Pm12Bi4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [22.8090] _cell_length_b [4.1074] _cell_length_c [6.4052] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2299] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3BiH2] _chemical_formula_sum '[Pm12 Bi4 H8]' _cell_volume [581.6646] _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 0.0399 0.0000 0.2800 1 Pm Pm1 4 0.1007 0.5000 0.8536 1 Pm Pm2 4 0.2299 0.0000 0.2105 1 Bi Bi3 4 0.1503 0.5000 0.4103 1 H H4 4 0.0587 0.0000 0.9332 1 H H5 4 0.2080 0.5000 0.0195 1 ]
OQMD
381618
Yb2FeHg
data_[Yb8Fe4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0657] _cell_length_b [7.0657] _cell_length_c [7.0657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb2FeHg] _chemical_formula_sum '[Yb8 Fe4 Hg4]' _cell_volume [352.7419] _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 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005044841
TmGa3CuAu
data_[Tm4Ga12Cu4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5300] _cell_length_b [13.5189] _cell_length_c [5.9643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmGa3CuAu] _chemical_formula_sum '[Tm4 Ga12 Cu4 Au4]' _cell_volume [445.8926] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.3057 0.7500 1 Ga Ga1 8 0.2256 0.5000 0.0000 1 Ga Ga2 4 0.0000 0.1293 0.2500 1 Cu Cu3 4 0.0000 0.1023 0.7500 1 Au Au4 4 0.0000 0.3297 0.2500 1 ]
ALEX_PBE
agm004626162
Cs3Ca2UO6
data_[Cs6Ca4U2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2276] _cell_length_b [10.7889] _cell_length_c [7.1650] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6750] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Ca2UO6] _chemical_formula_sum '[Cs6 Ca4 U2 O12]' _cell_volume [461.1652] _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 4 0.0000 0.1697 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Ca Ca2 4 0.0000 0.3334 0.0000 1 U U3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2058 0.1502 0.1657 1 O O5 4 0.2445 0.0000 0.8308 1 ]
ALEX_PBE
agm005816162
AcPr3Co2
data_[Ac4Pr12Co8] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4179] _cell_length_b [3.8783] _cell_length_c [12.6703] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8896] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcPr3Co2] _chemical_formula_sum '[Ac4 Pr12 Co8]' _cell_volume [693.4119] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1548 0.0000 0.7517 1 Pr Pr1 4 0.0866 0.5000 0.9502 1 Pr Pr2 4 0.0892 0.5000 0.4450 1 Pr Pr3 4 0.1570 0.0000 0.2533 1 Co Co4 4 0.2345 0.0000 0.0448 1 Co Co5 4 0.2355 0.0000 0.5426 1 ]
ALEX_PBE
agm005910477
Er12Tl3Pb
data_[Er12Tl3Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8099] _cell_length_b [4.8099] _cell_length_c [19.2679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er12Tl3Pb] _chemical_formula_sum '[Er12 Tl3 Pb1]' _cell_volume [445.7651] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.5000 0.1251 1 Er Er1 4 0.0000 0.5000 0.3748 1 Er Er2 2 0.5000 0.5000 0.2497 1 Er Er3 1 0.5000 0.5000 0.0000 1 Er Er4 1 0.5000 0.5000 0.5000 1 Tl Tl5 2 0.0000 0.0000 0.2510 1 Tl Tl6 1 0.0000 0.0000 0.5000 1 Pb Pb7 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004809462
LaCe2DyPb4
data_[La3Ce6Dy3Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2852] _cell_length_b [5.2852] _cell_length_c [31.0976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaCe2DyPb4] _chemical_formula_sum '[La3 Ce6 Dy3 Pb12]' _cell_volume [752.2700] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Ce Ce1 6 0.0000 0.0000 0.2452 1 Dy Dy2 3 -0.0000 -0.0000 0.5000 1 Pb Pb3 6 0.0000 0.0000 0.1272 1 Pb Pb4 6 0.0000 0.0000 0.3783 1 ]
ALEX_PBE
agm002626724
ZnAsRu3
data_[Zn1As1Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4922] _cell_length_b [4.4922] _cell_length_c [4.4922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnAsRu3] _chemical_formula_sum '[Zn1 As1 Ru3]' _cell_volume [90.6547] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 Ru Ru2 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004611544
Tb2Nd(DyS2)3
data_[Tb4Nd2Dy6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8074] _cell_length_b [11.8340] _cell_length_c [6.8293] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4542] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Nd(DyS2)3] _chemical_formula_sum '[Tb4 Nd2 Dy6 S12]' _cell_volume [518.7500] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3339 0.0000 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Dy Dy2 4 0.0000 0.1631 0.5000 1 Dy Dy3 2 0.0000 0.5000 0.5000 1 S S4 8 0.2438 0.3295 0.7428 1 S S5 4 0.2441 0.5000 0.2545 1 ]
OQMD
387705
LaMnCr2
data_[La4Mn4Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1775] _cell_length_b [6.1775] _cell_length_c [6.1775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaMnCr2] _chemical_formula_sum '[La4 Mn4 Cr8]' _cell_volume [235.7475] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Cr Cr2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm006042236
Mg4In5Ga
data_[Mg4In5Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5390] _cell_length_b [6.4702] _cell_length_c [7.1837] _cell_angle_alpha [75.7013] _cell_angle_beta [73.3619] _cell_angle_gamma [74.1713] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Mg4In5Ga] _chemical_formula_sum '[Mg4 In5 Ga1]' _cell_volume [233.3021] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.1012 0.8969 0.8084 1 Mg Mg1 2 0.3015 0.7034 0.3928 1 In In2 2 0.1104 0.3925 0.7960 1 In In3 2 0.2961 0.1892 0.3962 1 In In4 1 0.5000 0.5000 0.0000 1 Ga Ga5 1 0.5000 0.0000 0.0000 1 ]
ALEX_PBE
agm005695717
AcAlGa2
data_[Ac2Al2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4924] _cell_length_b [6.1640] _cell_length_c [7.4932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [AcAlGa2] _chemical_formula_sum '[Ac2 Al2 Ga4]' _cell_volume [207.4988] _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 0.5000 0.0000 0.2203 1 Al Al1 2 0.0000 0.0000 0.5423 1 Ga Ga2 2 0.0000 0.0000 0.9122 1 Ga Ga3 2 0.5000 0.0000 0.7223 1 ]
OQMD
488655
Nb2CoGe
data_[Nb8Co4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2801] _cell_length_b [6.2801] _cell_length_c [6.2801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2CoGe] _chemical_formula_sum '[Nb8 Co4 Ge4]' _cell_volume [247.6888] _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 [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004584530
Na2Nb2RhSe6
data_[Na4Nb4Rh2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2235] _cell_length_b [11.1564] _cell_length_c [7.5833] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Nb2RhSe6] _chemical_formula_sum '[Na4 Nb4 Rh2 Se12]' _cell_volume [511.9118] _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 [ Na Na0 4 0.0000 0.1797 0.0000 1 Nb Nb1 4 0.0000 0.3669 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2129 0.8279 0.6931 1 Se Se4 4 0.2470 0.0000 0.2638 1 ]
ALEX_PBE
agm004051799
CaZrCd2
data_[Ca2Zr2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.3803] _cell_length_b [5.2925] _cell_length_c [11.0315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CaZrCd2] _chemical_formula_sum '[Ca2 Zr2 Cd4]' _cell_volume [197.3540] _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 0.2574 1 Zr Zr1 2 0.0000 0.0000 0.4796 1 Cd Cd2 2 0.0000 0.0000 0.0211 1 Cd Cd3 2 0.0000 0.5000 0.7419 1 ]
ALEX_PBE
agm003479631
Ac2TmAg5
data_[Ac4Tm2Ag10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3054] _cell_length_b [5.3054] _cell_length_c [14.6783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2TmAg5] _chemical_formula_sum '[Ac4 Tm2 Ag10]' _cell_volume [413.1568] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.2729 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.0000 0.5000 0.1018 1 Ag Ag3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001336351
NaPaSnPb
data_[Na4Pa4Sn4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5608] _cell_length_b [7.5608] _cell_length_c [7.5608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaPaSnPb] _chemical_formula_sum '[Na4 Pa4 Sn4 Pb4]' _cell_volume [432.2156] _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 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]