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8.78k
ALEX_PBE
agm002364935
Sr2CdCoO6
data_[Sr2Cd1Co1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6476] _cell_length_b [5.6784] _cell_length_c [5.6792] _cell_angle_alpha [119.4463] _cell_angle_beta [90.0592] _cell_angle_gamma [118.8011] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sr2CdCoO6] _chemical_formula_sum '[Sr2 Cd1 Co1 O6]' _cell_volume [132.0561] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.2552 0.4996 0.7444 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Co Co2 1 0.5000 0.0000 0.5000 1 O O3 2 0.2010 0.9768 0.3207 1 O O4 2 0.2886 0.5525 0.3023 1 O O5 2 0.3414 0.0198 0.7965 1 ]
OQMD
1123462
ZnIn2Te
data_[Zn4In8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5627] _cell_length_b [7.5627] _cell_length_c [7.5627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnIn2Te] _chemical_formula_sum '[Zn4 In8 Te4]' _cell_volume [432.5380] _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 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.7500 1 Te Te3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1126233
Mn2CdW
data_[Mn8Cd4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2522] _cell_length_b [6.2522] _cell_length_c [6.2522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mn2CdW] _chemical_formula_sum '[Mn8 Cd4 W4]' _cell_volume [244.4005] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 W W3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002649330
In2SbBr
data_[In8Sb4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6360] _cell_length_b [7.6360] _cell_length_c [7.6360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [In2SbBr] _chemical_formula_sum '[In8 Sb4 Br4]' _cell_volume [445.2489] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005498243
LiCuP2
data_[Li2Cu2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9379] _cell_length_b [3.9379] _cell_length_c [11.2338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LiCuP2] _chemical_formula_sum '[Li2 Cu2 P4]' _cell_volume [150.8653] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.2500 1 Cu Cu1 2 0.3333 0.6667 0.7500 1 P P2 4 0.3333 0.6667 0.1516 1 ]
ALEX_PBE
agm003631718
AcCuAs2
data_[Ac2Cu2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1247] _cell_length_b [4.1247] _cell_length_c [10.6665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcCuAs2] _chemical_formula_sum '[Ac2 Cu2 As4]' _cell_volume [181.4719] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.2595 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.0000 0.5000 1 As As3 2 0.0000 0.5000 0.8641 1 ]
ALEX_PBE
agm003990264
Al2IrRu
data_[Al4Ir2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6495] _cell_length_b [3.6495] _cell_length_c [8.4987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Al2IrRu] _chemical_formula_sum '[Al4 Ir2 Ru2]' _cell_volume [113.1936] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.0000 0.5000 0.2500 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.7500 1 ]
ALEX_PBE
agm003291159
Pm3Sn7
data_[Pm6Sn14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9868] _cell_length_b [4.6040] _cell_length_c [6.7582] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4461] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Sn7] _chemical_formula_sum '[Pm6 Sn14]' _cell_volume [544.3077] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1814 0.0000 0.6109 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0914 0.5000 0.8001 1 Sn Sn3 4 0.1066 0.5000 0.2901 1 Sn Sn4 4 0.2021 0.0000 0.1139 1 Sn Sn5 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002503644
KNi3Te
data_[K1Ni3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7259] _cell_length_b [4.7259] _cell_length_c [4.7259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KNi3Te] _chemical_formula_sum '[K1 Ni3 Te1]' _cell_volume [105.5512] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Ni Ni1 3 0.0000 0.5000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 ]
OQMD
310737
Tb3N
data_[Tb12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1546] _cell_length_b [7.1546] _cell_length_c [7.1546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tb3N] _chemical_formula_sum '[Tb12 N4]' _cell_volume [366.2244] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003716392
CeScTl3
data_[Ce2Sc2Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.2007] _cell_length_b [7.2007] _cell_length_c [6.3740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CeScTl3] _chemical_formula_sum '[Ce2 Sc2 Tl6]' _cell_volume [286.2142] _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 0.3333 0.6667 0.2500 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Tl Tl2 6 0.1944 0.3888 0.7500 1 ]
ALEX_PBE
agm004877611
BaNi(SO4)2
data_[Ba2Ni2S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3897] _cell_length_b [5.2341] _cell_length_c [7.8415] _cell_angle_alpha [90.0000] _cell_angle_beta [94.3643] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaNi(SO4)2] _chemical_formula_sum '[Ba2 Ni2 S4 O16]' _cell_volume [343.3429] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 S S2 4 0.1317 0.5000 0.2917 1 O O3 8 0.0293 0.2670 0.3061 1 O O4 4 0.1862 0.5000 0.1138 1 O O5 4 0.2380 0.0000 0.5743 1 ]
ALEX_PBE
agm005424792
SbRuCl4
data_[Sb4Ru4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1457] _cell_length_b [8.1457] _cell_length_c [8.1457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SbRuCl4] _chemical_formula_sum '[Sb4 Ru4 Cl16]' _cell_volume [540.4835] _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 [ Sb Sb0 4 0.0000 0.0000 0.0000 1 Ru Ru1 4 0.2500 0.2500 0.2500 1 Cl Cl2 16 0.1239 0.3761 0.8761 1 ]
ALEX_PBE
agm004748811
TmBe2BRu2
data_[Tm1Be2B1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0972] _cell_length_b [4.0972] _cell_length_c [4.9695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmBe2BRu2] _chemical_formula_sum '[Tm1 Be2 B1 Ru2]' _cell_volume [83.4214] _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 [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Be Be1 2 0.5000 0.5000 0.2386 1 B B2 1 0.0000 0.0000 0.0000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004716607
Tm8Si3SeS4
data_[Tm24Si9Se3S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9458] _cell_length_b [7.9458] _cell_length_c [19.3858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm8Si3SeS4] _chemical_formula_sum '[Tm24 Si9 Se3 S12]' _cell_volume [1059.9669] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 18 0.0085 0.5043 0.2507 1 Tm Tm1 6 0.0000 0.0000 0.2511 1 Si Si2 9 0.0000 0.5000 0.0000 1 Se Se3 3 0.0000 0.0000 0.0000 1 S S4 9 -0.0000 0.5000 0.5000 1 S S5 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004000296
ZnFeOs2
data_[Zn2Fe2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.3748] _cell_length_b [7.4860] _cell_length_c [2.7039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZnFeOs2] _chemical_formula_sum '[Zn2 Fe2 Os4]' _cell_volume [108.7913] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.0000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.5000 1 ]
OQMD
1492656
Na2MnS2O
data_[Na8Mn4S8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2785] _cell_length_b [10.4396] _cell_length_c [6.3821] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0134] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2MnS2O] _chemical_formula_sum '[Na8 Mn4 S8 O4]' _cell_volume [397.8108] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1390 0.5000 1 Na Na1 2 0.0000 0.0000 0.0000 1 Na Na2 2 0.0000 0.5000 0.5000 1 Mn Mn3 4 0.0000 0.3577 0.0000 1 S S4 8 0.2487 0.3082 0.7850 1 O O5 4 0.1662 0.5000 0.1860 1 ]
ALEX_SCAN
agm003943716
MgScSb2
data_[Mg3Sc3Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0808] _cell_length_b [4.0808] _cell_length_c [20.9805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgScSb2] _chemical_formula_sum '[Mg3 Sc3 Sb6]' _cell_volume [302.5852] _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 [ Mg Mg0 3 0.0000 0.0000 0.0000 1 Sc Sc1 3 -0.0000 -0.0000 0.5000 1 Sb Sb2 6 0.0000 0.0000 0.7516 1 ]
ALEX_PBE
agm001200122
CaEr2Sc
data_[Ca1Er2Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9886] _cell_length_b [4.9886] _cell_length_c [4.9346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaEr2Sc] _chemical_formula_sum '[Ca1 Er2 Sc1]' _cell_volume [122.8025] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Er Er1 2 0.0000 0.5000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004876119
NaTl(FeCl4)2
data_[Na2Tl2Fe4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0703] _cell_length_b [7.4972] _cell_length_c [9.5180] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7767] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaTl(FeCl4)2] _chemical_formula_sum '[Na2 Tl2 Fe4 Cl16]' _cell_volume [789.0226] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.1220 0.5000 0.7721 1 Cl Cl3 8 0.0040 0.2583 0.7752 1 Cl Cl4 4 0.2141 0.5000 0.5728 1 Cl Cl5 4 0.2438 0.5000 0.9605 1 ]
ALEX_PBE
agm005081905
KHfSbO6
data_[K2Hf2Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.7232] _cell_length_b [5.7232] _cell_length_c [10.8599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KHfSbO6] _chemical_formula_sum '[K2 Hf2 Sb2 O12]' _cell_volume [308.0565] _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 Hf Hf1 2 0.3333 0.6667 0.7500 1 Sb Sb2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0104 0.4147 0.1502 1 ]
ALEX_PBE
agm005000062
Tb2PrSmSc
data_[Tb4Pr2Sm2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9025] _cell_length_b [5.0359] _cell_length_c [7.9276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3335] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tb2PrSmSc] _chemical_formula_sum '[Tb4 Pr2 Sm2 Sc2]' _cell_volume [315.4874] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.1469 0.7500 0.5471 1 Tb Tb1 2 0.3396 0.7500 0.9478 1 Pr Pr2 2 0.2446 0.2500 0.2415 1 Sm Sm3 2 0.4443 0.2500 0.6526 1 Sc Sc4 2 0.0482 0.2500 0.8508 1 ]
OQMD
1496111
Dy3Mg3Tl2Cd
data_[Dy3Mg3Tl2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5711] _cell_length_b [7.5711] _cell_length_c [4.5849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Dy3Mg3Tl2Cd] _chemical_formula_sum '[Dy3 Mg3 Tl2 Cd1]' _cell_volume [227.6060] _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 3 0.0000 0.5736 0.0000 1 Mg Mg1 3 0.0000 0.2402 0.5000 1 Tl Tl2 2 0.3333 0.6667 0.5000 1 Cd Cd3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003566541
Tb3ErSc5
data_[Tb12Er4Sc20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.3412] _cell_length_b [8.3412] _cell_length_c [14.2383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tb3ErSc5] _chemical_formula_sum '[Tb12 Er4 Sc20]' _cell_volume [990.6252] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1187 0.6187 0.5000 1 Tb Tb1 4 0.0000 0.0000 0.2500 1 Er Er2 4 0.0000 0.5000 0.2500 1 Sc Sc3 16 0.2074 0.2926 0.6353 1 Sc Sc4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005623972
Ba2SnSe3
data_[Ba8Sn4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [13.3821] _cell_length_b [7.9691] _cell_length_c [8.1412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ba2SnSe3] _chemical_formula_sum '[Ba8 Sn4 Se12]' _cell_volume [868.2022] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1716 0.1726 0.2500 1 Sn Sn1 4 0.0000 0.4442 0.7500 1 Se Se2 8 0.1711 0.5000 0.0000 1 Se Se3 4 0.0000 0.1160 0.7500 1 ]
ALEX_PBE
agm005744033
Zn(FeIr3)2
data_[Zn2Fe4Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.1142] _cell_length_b [8.1142] _cell_length_c [3.8261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Zn(FeIr3)2] _chemical_formula_sum '[Zn2 Fe4 Ir12]' _cell_volume [251.9109] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.1733 0.1733 0.0000 1 Ir Ir2 8 0.0039 0.3333 0.5000 1 Ir Ir3 4 0.1684 0.8316 0.0000 1 ]
ALEX_SCAN
agm002299618
Sr2EuTaO6
data_[Sr4Eu2Ta2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Eu 1.2000 1.8500 1.1985 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.8111] _cell_length_b [5.8111] _cell_length_c [8.4875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Sr2EuTaO6] _chemical_formula_sum '[Sr4 Eu2 Ta2 O12]' _cell_volume [286.6135] _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 4 0.0000 0.5000 0.2500 1 Eu Eu1 2 0.0000 0.0000 0.0000 1 Ta Ta2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1619 0.3020 0.5000 1 O O4 4 0.0000 0.0000 0.2655 1 ]
OQMD
536270
Nd2LuAl
data_[Nd8Lu4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6825] _cell_length_b [7.6825] _cell_length_c [7.6825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2LuAl] _chemical_formula_sum '[Nd8 Lu4 Al4]' _cell_volume [453.4351] _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 [ Nd Nd0 8 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002838666
Tc2HSe
data_[Tc8H4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.6664] _cell_length_b [4.6664] _cell_length_c [10.2589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tc2HSe] _chemical_formula_sum '[Tc8 H4 Se4]' _cell_volume [223.3879] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 8 0.1139 0.2500 0.6250 1 H H1 4 0.0000 0.0000 0.5000 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003350641
Cs3Cu2I7
data_[Cs6Cu4I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.8105] _cell_length_b [29.2946] _cell_length_c [5.6407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Cs3Cu2I7] _chemical_formula_sum '[Cs6 Cu4 I14]' _cell_volume [960.1394] _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 0.3168 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Cu Cu2 4 0.0000 0.0979 0.0000 1 I I3 4 0.0000 0.0932 0.5000 1 I I4 4 0.0000 0.1915 0.0000 1 I I5 4 0.0000 0.4068 0.0000 1 I I6 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003467089
Tb2Pr5In
data_[Tb4Pr10In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.2397] _cell_length_b [14.5729] _cell_length_c [5.0182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Tb2Pr5In] _chemical_formula_sum '[Tb4 Pr10 In2]' _cell_volume [529.4357] _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 0.2478 0.6197 0.5000 1 Pr Pr1 4 0.0032 0.7386 0.0000 1 Pr Pr2 4 0.2495 0.3755 0.5000 1 Pr Pr3 2 0.0000 0.0000 0.0000 1 In In4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002809705
Cd2GeC
data_[Cd8Ge4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2850] _cell_length_b [6.2850] _cell_length_c [8.8556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cd2GeC] _chemical_formula_sum '[Cd8 Ge4 C4]' _cell_volume [349.8053] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 8 0.1659 0.2500 0.6250 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.5000 1 ]
OQMD
785491
CrFeBAu
data_[Cr4Fe4B4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7571] _cell_length_b [5.7571] _cell_length_c [5.7571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrFeBAu] _chemical_formula_sum '[Cr4 Fe4 B4 Au4]' _cell_volume [190.8165] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 B B2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005206008
PmYSiNi
data_[Pm2Y2Si2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0895] _cell_length_b [4.1068] _cell_length_c [10.5952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PmYSiNi] _chemical_formula_sum '[Pm2 Y2 Si2 Ni2]' _cell_volume [177.9457] _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 0.8573 1 Y Y1 2 0.5000 0.0000 0.1385 1 Si Si2 2 0.5000 0.0000 0.4377 1 Ni Ni3 2 0.0000 0.0000 0.5665 1 ]
ALEX_PBE
agm001273223
PaReP
data_[Pa1Re1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.2600] _cell_length_b [4.2600] _cell_length_c [3.5395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PaReP] _chemical_formula_sum '[Pa1 Re1 P1]' _cell_volume [55.6261] _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 [ Pa Pa0 1 0.0000 0.0000 0.5000 1 Re Re1 1 0.6667 0.3333 0.0000 1 P P2 1 0.3333 0.6667 0.0000 1 ]
ALEX_PBE
agm004904009
CeNbCr2O8
data_[Ce2Nb2Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6822] _cell_length_b [6.7565] _cell_length_c [6.4969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CeNbCr2O8] _chemical_formula_sum '[Ce2 Nb2 Cr4 O16]' _cell_volume [293.3242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.0000 0.5000 0.2572 1 O O3 8 0.2027 0.0000 0.2772 1 O O4 4 0.0000 0.3087 0.5000 1 O O5 4 0.0000 0.3237 0.0000 1 ]
ALEX_PBE
agm003091217
LiCrSe3
data_[Li4Cr4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.2120] _cell_length_b [3.6358] _cell_length_c [8.5111] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5160] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiCrSe3] _chemical_formula_sum '[Li4 Cr4 Se12]' _cell_volume [448.9096] _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 0.1397 0.0000 0.8270 1 Cr Cr1 4 0.1490 0.5000 0.3074 1 Se Se2 4 0.0325 0.0000 0.1683 1 Se Se3 4 0.1692 0.0000 0.5300 1 Se Se4 4 0.1806 0.5000 0.0615 1 ]
ALEX_PBE
agm002607841
Ba3SrMo
data_[Ba3Sr1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.1885] _cell_length_b [6.1885] _cell_length_c [6.1885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ba3SrMo] _chemical_formula_sum '[Ba3 Sr1 Mo1]' _cell_volume [237.0083] _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 3 0.0000 0.0000 0.5000 1 Sr Sr1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003795208
CaTlCo2
data_[Ca1Tl1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4270] _cell_length_b [4.4270] _cell_length_c [3.5115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTlCo2] _chemical_formula_sum '[Ca1 Tl1 Co2]' _cell_volume [68.8207] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002920041
Mg2In2F
data_[Mg4In4F2] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0632] _cell_length_b [4.0632] _cell_length_c [15.6078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg2In2F] _chemical_formula_sum '[Mg4 In4 F2]' _cell_volume [257.6755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.4094 1 In In1 4 0.0000 0.5000 0.2500 1 F F2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002846682
Li2BeSb
data_[Li8Be4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5947] _cell_length_b [7.5947] _cell_length_c [5.0239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Li2BeSb] _chemical_formula_sum '[Li8 Be4 Sb4]' _cell_volume [289.7727] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2154 0.2500 0.6250 1 Be Be1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004892149
Na2PmCoH8
data_[Na2Pm1Co1H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6942] _cell_length_b [4.6942] _cell_length_c [6.0201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na2PmCoH8] _chemical_formula_sum '[Na2 Pm1 Co1 H8]' _cell_volume [114.8856] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.8722 1 Pm Pm1 1 0.0000 0.0000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 H H3 6 0.1503 0.3006 0.1559 1 H H4 2 0.3333 0.6667 0.5060 1 ]
ALEX_PBE
agm005720507
Pm6Nd7Tm16
data_[Pm24Nd28Tm64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [15.8489] _cell_length_b [15.8489] _cell_length_c [15.8489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm6Nd7Tm16] _chemical_formula_sum '[Pm24 Nd28 Tm64]' _cell_volume [3981.0453] _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 24 0.0000 0.0000 0.2612 1 Nd Nd1 24 0.0000 0.2500 0.2500 1 Nd Nd2 4 0.0000 0.0000 0.0000 1 Tm Tm3 32 0.1295 0.1295 0.1295 1 Tm Tm4 32 0.1510 0.3490 0.1510 1 ]
ALEX_PBE
agm004528998
Tb2Al3GaCu4
data_[Tb2Al3Ga1Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1431] _cell_length_b [4.1431] _cell_length_c [10.1506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2Al3GaCu4] _chemical_formula_sum '[Tb2 Al3 Ga1 Cu4]' _cell_volume [174.2357] _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 0.0000 0.5000 0.7526 1 Al Al1 2 0.0000 0.5000 0.1285 1 Al Al2 1 0.0000 0.0000 0.5000 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Cu Cu4 2 0.0000 0.5000 0.3647 1 Cu Cu5 1 0.0000 0.0000 0.0000 1 Cu Cu6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002576964
RbSrAg3
data_[Rb1Sr1Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9051] _cell_length_b [5.9051] _cell_length_c [5.9051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbSrAg3] _chemical_formula_sum '[Rb1 Sr1 Ag3]' _cell_volume [205.9085] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Sr Sr1 1 0.5000 0.5000 0.5000 1 Ag Ag2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001343991
ThScCuHg
data_[Th4Sc4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2039] _cell_length_b [7.2039] _cell_length_c [7.2039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThScCuHg] _chemical_formula_sum '[Th4 Sc4 Cu4 Hg4]' _cell_volume [373.8502] _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 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005982388
LiMg5Hg2
data_[Li2Mg10Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.8411] _cell_length_b [4.8411] _cell_length_c [17.7025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LiMg5Hg2] _chemical_formula_sum '[Li2 Mg10 Hg4]' _cell_volume [359.2944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.1577 1 Mg Mg2 4 0.3333 0.6667 0.5584 1 Mg Mg3 2 0.3333 0.6667 0.7500 1 Hg Hg4 4 0.3333 0.6667 0.1026 1 ]
JARVIS-DFT
JVASP-65230
Li4BePd
data_[Li16Be4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7070] _cell_length_b [6.7070] _cell_length_c [6.7070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4BePd] _chemical_formula_sum '[Li16 Be4 Pd4]' _cell_volume [301.7020] _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 16 0.1244 0.1244 0.3756 1 Be Be1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm001256686
In12Ga3Hg5
data_[In96Ga24Hg40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.9276] _cell_length_b [16.9276] _cell_length_c [16.9276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [In12Ga3Hg5] _chemical_formula_sum '[In96 Ga24 Hg40]' _cell_volume [4850.5091] _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 [ In In0 96 0.0171 0.0843 0.6511 1 Ga Ga1 24 0.0000 0.2500 0.1250 1 Hg Hg2 24 0.0000 0.2500 0.3750 1 Hg Hg3 16 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004609849
KRb3(ThS3)2
data_[K2Rb6Th4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.7636] _cell_length_b [4.2942] _cell_length_c [9.3050] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3643] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KRb3(ThS3)2] _chemical_formula_sum '[K2 Rb6 Th4 S12]' _cell_volume [757.7058] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1548 0.0000 0.8331 1 K K1 2 0.0000 0.5000 0.0000 1 Rb Rb2 2 0.0000 0.5000 0.5000 1 Th Th3 4 0.1654 0.0000 0.3297 1 S S4 4 0.0267 0.0000 0.2604 1 S S5 4 0.1739 0.5000 0.1391 1 S S6 4 0.1809 0.5000 0.5457 1 ]
OQMD
680736
RbWO3
data_[Rb1W1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9818] _cell_length_b [3.9818] _cell_length_c [5.2566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbWO3] _chemical_formula_sum '[Rb1 W1 O3]' _cell_volume [83.3427] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 W W1 1 0.0000 0.0000 0.0000 1 O O2 2 0.0000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001591866
RbNa2CdRh
data_[Rb1Na2Cd1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5603] _cell_length_b [5.5603] _cell_length_c [5.9404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbNa2CdRh] _chemical_formula_sum '[Rb1 Na2 Cd1 Rh1]' _cell_volume [183.6582] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004055709
BaHg2P
data_[Ba1Hg2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1417] _cell_length_b [4.1417] _cell_length_c [6.6599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaHg2P] _chemical_formula_sum '[Ba1 Hg2 P1]' _cell_volume [114.2422] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.5000 0.5000 0.2137 1 P P2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004760473
Rb2MgI3Cl
data_[Rb4Mg2I6Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0716] _cell_length_b [5.8876] _cell_length_c [18.8429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb2MgI3Cl] _chemical_formula_sum '[Rb4 Mg2 I6 Cl2]' _cell_volume [562.6375] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.3566 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.1579 1 I I3 2 0.0000 0.5000 0.0000 1 Cl Cl4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm006135884
TbCe5Au6
data_[Tb2Ce10Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1602] _cell_length_b [7.4854] _cell_length_c [15.4089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TbCe5Au6] _chemical_formula_sum '[Tb2 Ce10 Au12]' _cell_volume [595.1875] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Ce Ce1 4 0.0000 0.0000 0.3451 1 Ce Ce2 4 0.0000 0.5000 0.3208 1 Ce Ce3 2 0.0000 0.5000 0.0000 1 Au Au4 8 0.0000 0.2322 0.1625 1 Au Au5 4 0.0000 0.2816 0.5000 1 ]
ALEX_PBE
agm004696302
K3Ho3InS8
data_[K9Ho9In3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9170] _cell_length_b [7.9170] _cell_length_c [22.6241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K3Ho3InS8] _chemical_formula_sum '[K9 Ho9 In3 S24]' _cell_volume [1228.0650] _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 0.5000 1 Ho Ho1 9 0.0000 0.5000 0.0000 1 In In2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0053 0.5027 0.7322 1 S S4 6 0.0000 0.0000 0.2665 1 ]
ALEX_PBE
agm005986218
Hf3GaFe8
data_[Hf9Ga3Fe24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8882] _cell_length_b [4.8882] _cell_length_c [23.9095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hf3GaFe8] _chemical_formula_sum '[Hf9 Ga3 Fe24]' _cell_volume [494.7605] _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 [ Hf Hf0 3 0.0000 0.0000 0.3757 1 Hf Hf1 3 0.0000 0.0000 0.5030 1 Hf Hf2 3 0.0000 0.0000 0.9962 1 Ga Ga3 3 0.0000 0.0000 0.8730 1 Fe Fe4 9 0.0007 0.5003 0.4382 1 Fe Fe5 9 0.0010 0.5005 0.9373 1 Fe Fe6 3 0.0000 0.0000 0.1880 1 Fe Fe7 3 0.0000 0.0000 0.6877 1 ]
ALEX_PBE
agm005207047
LaThCuAu
data_[La2Th2Cu2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5460] _cell_length_b [3.9177] _cell_length_c [11.5224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaThCuAu] _chemical_formula_sum '[La2 Th2 Cu2 Au2]' _cell_volume [205.2153] _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 0.1488 1 Th Th1 2 0.5000 0.0000 0.8595 1 Cu Cu2 2 0.0000 0.0000 0.4211 1 Au Au3 2 0.5000 0.0000 0.5706 1 ]
ALEX_PBE
agm005830870
Cd(HPt)2
data_[Cd4H8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.8843] _cell_length_b [8.5026] _cell_length_c [5.4936] _cell_angle_alpha [90.0000] _cell_angle_beta [127.2931] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cd(HPt)2] _chemical_formula_sum '[Cd4 H8 Pt8]' _cell_volume [255.8219] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.1837 0.2500 1 H H1 8 0.2056 0.0696 0.8248 1 Pt Pt2 4 0.0000 0.5000 0.0000 1 Pt Pt3 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm001589139
Cs2VIrC
data_[Cs2V1Ir1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.9052] _cell_length_b [6.9052] _cell_length_c [4.5258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2VIrC] _chemical_formula_sum '[Cs2 V1 Ir1 C1]' _cell_volume [215.7938] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
OQMD
853282
NaCuPt
data_[Na4Cu4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0354] _cell_length_b [6.0354] _cell_length_c [6.0354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaCuPt] _chemical_formula_sum '[Na4 Cu4 Pt4]' _cell_volume [219.8421] _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 0.7500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003944546
AlSi2Te
data_[Al1Si2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5719] _cell_length_b [3.5719] _cell_length_c [6.0418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlSi2Te] _chemical_formula_sum '[Al1 Si2 Te1]' _cell_volume [77.0830] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.0000 0.2989 1 Te Te2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm003050859
LaAuC
data_[La4Au4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2030] _cell_length_b [6.2030] _cell_length_c [6.2030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaAuC] _chemical_formula_sum '[La4 Au4 C4]' _cell_volume [238.6725] _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 Au Au1 4 0.0000 0.0000 0.5000 1 C C2 4 0.2500 0.2500 0.7500 1 ]
QE_TB
JQE-336094
NaCdP
data_[Na1Cd1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [9.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NaCdP] _chemical_formula_sum '[Na1 Cd1 P1]' _cell_volume [260.8051] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.7539 1 Cd Cd1 1 0.0000 0.0000 0.2283 1 P P2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001339836
AcPmTeSe
data_[Ac4Pm4Te4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7300] _cell_length_b [7.7300] _cell_length_c [7.7300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPmTeSe] _chemical_formula_sum '[Ac4 Pm4 Te4 Se4]' _cell_volume [461.8924] _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 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.0000 0.5000 1 ]
OQMD
1575289
K2HgIrBr6
data_[K8Hg4Ir4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9520] _cell_length_b [10.9520] _cell_length_c [10.9520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2HgIrBr6] _chemical_formula_sum '[K8 Hg4 Ir4 Br24]' _cell_volume [1313.6543] _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 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2307 1 ]
ALEX_PBE
agm002695312
Li2SbC
data_[Li8Sb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1519] _cell_length_b [6.1519] _cell_length_c [6.1519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2SbC] _chemical_formula_sum '[Li8 Sb4 C4]' _cell_volume [232.8220] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 C C2 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm001417790
NbS
data_[Nb2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.2816] _cell_length_b [3.2816] _cell_length_c [5.7325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NbS] _chemical_formula_sum '[Nb2 S2]' _cell_volume [61.7326] _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 [ Nb Nb0 2 0.0000 0.5000 0.8255 1 S S1 2 0.0000 0.5000 0.3376 1 ]
ALEX_PBE
agm005545073
La4Os
data_[La16Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [8.9572] _cell_length_b [8.9572] _cell_length_c [8.6618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [La4Os] _chemical_formula_sum '[La16 Os4]' _cell_volume [694.9509] _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 16 0.0000 0.2032 0.8303 1 Os Os1 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002707796
Rb2BiN
data_[Rb8Bi4N4] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7130] _cell_length_b [8.7130] _cell_length_c [8.7130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2BiN] _chemical_formula_sum '[Rb8 Bi4 N4]' _cell_volume [661.4596] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004863479
TbDy2TmSc4
data_[Tb1Dy2Tm1Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8689] _cell_length_b [4.8689] _cell_length_c [9.3428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbDy2TmSc4] _chemical_formula_sum '[Tb1 Dy2 Tm1 Sc4]' _cell_volume [221.4826] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1 Dy Dy1 1 0.0000 0.0000 0.0000 1 Dy Dy2 1 0.5000 0.5000 0.5000 1 Tm Tm3 1 0.5000 0.5000 0.0000 1 Sc Sc4 4 0.0000 0.5000 0.2492 1 ]
ALEX_PBE
agm001029960
HfTcSe
data_[Hf6Tc6Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9696] _cell_length_b [3.9696] _cell_length_c [31.7294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HfTcSe] _chemical_formula_sum '[Hf6 Tc6 Se6]' _cell_volume [432.9999] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.0000 0.4342 1 Tc Tc1 6 0.0000 0.0000 0.1604 1 Se Se2 6 0.0000 0.0000 0.7217 1 ]
OQMD
309071
DySc3
data_[Dy4Sc12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2925] _cell_length_b [7.2925] _cell_length_c [7.2925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DySc3] _chemical_formula_sum '[Dy4 Sc12]' _cell_volume [387.8246] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Sc Sc1 8 0.2500 0.2500 0.2500 1 Sc Sc2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003582808
MgZr7Tl3
data_[Mg2Zr14Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.2515] _cell_length_b [9.8742] _cell_length_c [10.3474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MgZr7Tl3] _chemical_formula_sum '[Mg2 Zr14 Tl6]' _cell_volume [536.5564] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.5000 1 Zr Zr1 8 0.0000 0.2059 0.2067 1 Zr Zr2 4 0.0000 0.2981 0.5000 1 Zr Zr3 2 0.0000 0.5000 0.0000 1 Tl Tl4 4 0.0000 0.5000 0.2795 1 Tl Tl5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003449796
Rb(SnTe2)2
data_[Rb4Sn8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3126] _cell_length_b [14.5207] _cell_length_c [16.1639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Rb(SnTe2)2] _chemical_formula_sum '[Rb4 Sn8 Te16]' _cell_volume [1012.2265] _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 0.4079 0.7500 1 Sn Sn1 8 0.0000 0.1402 0.5635 1 Te Te2 8 0.0000 0.2215 0.1035 1 Te Te3 4 0.0000 0.1136 0.7500 1 Te Te4 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003480006
CaSm2Hg5
data_[Ca2Sm4Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1935] _cell_length_b [5.1935] _cell_length_c [15.4582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaSm2Hg5] _chemical_formula_sum '[Ca2 Sm4 Hg10]' _cell_volume [416.9529] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.0000 0.0000 0.2643 1 Hg Hg2 8 0.0000 0.5000 0.1239 1 Hg Hg3 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003458750
Ta(CuTe2)2
data_[Ta8Cu16Te32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.4376] _cell_length_b [11.4376] _cell_length_c [11.4376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ta(CuTe2)2] _chemical_formula_sum '[Ta8 Cu16 Te32]' _cell_volume [1496.2419] _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 [ Ta Ta0 8 0.0000 0.0000 0.0000 1 Cu Cu1 16 0.1250 0.1250 0.6250 1 Te Te2 32 0.1165 0.1165 0.3835 1 ]
ALEX_PBE
agm001613130
CsNa2TlZn
data_[Cs1Na2Tl1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9784] _cell_length_b [5.9784] _cell_length_c [5.4965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsNa2TlZn] _chemical_formula_sum '[Cs1 Na2 Tl1 Zn1]' _cell_volume [196.4526] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Na Na1 2 0.0000 0.5000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1593037
Ba2H
data_[Ba16H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.0636] _cell_length_b [11.0636] _cell_length_c [11.0636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ba2H] _chemical_formula_sum '[Ba16 H8]' _cell_volume [1354.2354] _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 [ Ba Ba0 16 0.1250 0.1250 0.1250 1 H H1 8 0.0000 0.0000 0.5000 1 ]
MP
mp-753260
LaAgO2
data_[La3Ag3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8366] _cell_length_b [3.8366] _cell_length_c [18.6928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaAgO2] _chemical_formula_sum '[La3 Ag3 O6]' _cell_volume [238.2914] _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 0.5000 1 Ag Ag1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1109 1 ]
OQMD
1266664
SmEuAgTe3
data_[Sm4Eu4Ag4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3952] _cell_length_b [14.6027] _cell_length_c [11.4762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmEuAgTe3] _chemical_formula_sum '[Sm4 Eu4 Ag4 Te12]' _cell_volume [736.5572] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Eu Eu1 4 0.0000 0.2386 0.2500 1 Ag Ag2 4 0.0000 0.4721 0.7500 1 Te Te3 8 0.0000 0.3521 0.5604 1 Te Te4 4 0.0000 0.0945 0.7500 1 ]
OQMD
798642
LiInFeTc
data_[Li4In4Fe4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0301] _cell_length_b [6.0301] _cell_length_c [6.0301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiInFeTc] _chemical_formula_sum '[Li4 In4 Fe4 Tc4]' _cell_volume [219.2628] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 In In1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Tc Tc3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004303910
FeAg
data_[Fe4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [2.9299] _cell_length_b [4.6210] _cell_length_c [8.9354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [FeAg] _chemical_formula_sum '[Fe4 Ag4]' _cell_volume [120.9754] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.2500 0.6477 1 Ag Ag1 4 0.0000 0.2500 0.1123 1 ]
ALEX_PBE
agm003137913
KScS2
data_[K1Sc1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8780] _cell_length_b [4.8780] _cell_length_c [3.4377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KScS2] _chemical_formula_sum '[K1 Sc1 S2]' _cell_volume [81.7990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 S S2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004646421
Cs3Sr(HoTe3)2
data_[Cs6Sr2Ho4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0097] _cell_length_b [13.8869] _cell_length_c [9.3744] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5958] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Sr(HoTe3)2] _chemical_formula_sum '[Cs6 Sr2 Ho4 Te12]' _cell_volume [999.2783] _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 0.1600 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Sr Sr2 2 0.0000 0.0000 0.0000 1 Ho Ho3 4 0.0000 0.3326 0.0000 1 Te Te4 8 0.2426 0.1777 0.1936 1 Te Te5 4 0.2083 0.5000 0.1905 1 ]
ALEX_PBE
agm001367875
CaPaZnIr
data_[Ca4Pa4Zn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9781] _cell_length_b [6.9781] _cell_length_c [6.9781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPaZnIr] _chemical_formula_sum '[Ca4 Pa4 Zn4 Ir4]' _cell_volume [339.7850] _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 Pa Pa1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004973539
LiCe(H3Pt)2
data_[Li3Ce3H18Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5296] _cell_length_b [4.5296] _cell_length_c [15.7352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiCe(H3Pt)2] _chemical_formula_sum '[Li3 Ce3 H18 Pt6]' _cell_volume [279.5846] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 H H2 18 0.0241 0.5120 0.0670 1 Pt Pt3 6 0.0000 0.0000 0.2093 1 ]
ALEX_PBE
agm004467452
ZrB
data_[Zr8B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.7447] _cell_length_b [6.7447] _cell_length_c [5.0299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [ZrB] _chemical_formula_sum '[Zr8 B8]' _cell_volume [228.8189] _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 [ Zr Zr0 8 0.0789 0.3011 0.5000 1 B B1 8 0.0610 0.1762 0.0000 1 ]
ALEX_SCAN
agm002861111
CsMoN2
data_[Cs8Mo8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6499] _cell_length_b [8.6499] _cell_length_c [8.6499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CsMoN2] _chemical_formula_sum '[Cs8 Mo8 N16]' _cell_volume [647.2010] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.0000 0.0000 0.5000 1 Mo Mo1 8 0.0000 0.0000 0.0000 1 N N2 16 0.1250 0.1250 0.1250 1 ]
MP
mp-1029536
MgZrN2
data_[Mg4Zr4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4701] _cell_length_b [4.5053] _cell_length_c [7.4588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgZrN2] _chemical_formula_sum '[Mg4 Zr4 N8]' _cell_volume [217.4198] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0786 0.7500 0.6192 1 Zr Zr1 4 0.0889 0.7500 0.1306 1 N N2 4 0.0809 0.2500 0.1162 1 N N3 4 0.0825 0.2500 0.6293 1 ]
ALEX_PBE
agm003709639
CsTl3Pd
data_[Cs4Tl12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6328] _cell_length_b [18.0298] _cell_length_c [5.4940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsTl3Pd] _chemical_formula_sum '[Cs4 Tl12 Pd4]' _cell_volume [756.0662] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.2976 0.2500 1 Tl Tl1 8 0.2138 0.4334 0.7500 1 Tl Tl2 4 0.0000 0.1357 0.7500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003572957
Ho6Tm3Tl
data_[Ho24Tm12Tl4] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.8095] _cell_length_b [18.6485] _cell_length_c [6.0884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ho6Tm3Tl] _chemical_formula_sum '[Ho24 Tm12 Tl4]' _cell_volume [1227.3082] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.1626 0.0498 0.9680 1 Ho Ho1 8 0.2275 0.2151 0.1636 1 Ho Ho2 4 0.0000 0.2321 0.8287 1 Ho Ho3 4 0.0000 0.4459 0.5567 1 Tm Tm4 8 0.1622 0.3942 0.0317 1 Tm Tm5 4 0.0000 0.1081 0.4435 1 Tl Tl6 4 0.0000 0.2914 0.3592 1 ]
ALEX_SCAN
agm002892194
Si2TcAu
data_[Si8Tc4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6386] _cell_length_b [5.6386] _cell_length_c [10.1015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Si2TcAu] _chemical_formula_sum '[Si8 Tc4 Au4]' _cell_volume [321.1695] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 8 0.2339 0.2500 0.6250 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001321589
YUTcOs
data_[Y4U4Tc4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 U 1.3800 1.7500 0.9913 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8094] _cell_length_b [6.8094] _cell_length_c [6.8094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YUTcOs] _chemical_formula_sum '[Y4 U4 Tc4 Os4]' _cell_volume [315.7437] _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 0.0000 0.0000 1 U U1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006125323
Pr6Te5Au
data_[Pr12Te10Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8212] _cell_length_b [13.5200] _cell_length_c [7.8144] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5013] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Te5Au] _chemical_formula_sum '[Pr12 Te10 Au2]' _cell_volume [778.9145] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2393 0.1605 0.2395 1 Pr Pr1 4 0.2378 0.0000 0.7539 1 Te Te2 4 0.0000 0.1737 0.5000 1 Te Te3 4 0.0000 0.3354 0.0000 1 Te Te4 2 0.0000 0.5000 0.5000 1 Au Au5 2 0.0000 0.0000 0.0000 1 ]
MP
mp-1193404
Al(HO)3
data_[Al4H12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.0192] _cell_length_b [7.0484] _cell_length_c [5.0339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Al(HO)3] _chemical_formula_sum '[Al4 H12 O12]' _cell_volume [178.0862] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 H H1 4 0.0000 0.0000 0.5000 1 H H2 4 0.1514 0.7500 0.3527 1 H H3 4 0.2366 0.7500 0.7938 1 O O4 8 0.1617 0.5734 0.3486 1 O O5 4 0.0574 0.7500 0.8762 1 ]
ALEX_SCAN
agm001683111
LaAgSeBr2
data_[La1Ag1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7024] _cell_length_b [5.7024] _cell_length_c [5.7527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaAgSeBr2] _chemical_formula_sum '[La1 Ag1 Se1 Br2]' _cell_volume [187.0613] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm006138076
RbBa5Na6
data_[Rb2Ba10Na12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6593] _cell_length_b [19.9388] _cell_length_c [9.5645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [RbBa5Na6] _chemical_formula_sum '[Rb2 Ba10 Na12]' _cell_volume [1269.9606] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Ba Ba1 4 0.0000 0.3302 0.0000 1 Ba Ba2 4 0.0000 0.3317 0.5000 1 Ba Ba3 2 0.0000 0.0000 0.5000 1 Na Na4 8 0.0000 0.1670 0.2513 1 Na Na5 4 0.0000 0.5000 0.2559 1 ]
ALEX_SCAN
agm002342537
LiTb(AsRh)2
data_[Li1Tb1As2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1500] _cell_length_b [4.1500] _cell_length_c [6.4692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiTb(AsRh)2] _chemical_formula_sum '[Li1 Tb1 As2 Rh2]' _cell_volume [96.4911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.2617 1 Rh Rh3 2 0.3333 0.6667 0.6432 1 ]
ALEX_SCAN
agm002671036
In2SF
data_[In8S4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7124] _cell_length_b [6.7124] _cell_length_c [6.7124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [In2SF] _chemical_formula_sum '[In8 S4 F4]' _cell_volume [302.4407] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.2500 0.2500 0.2500 1 S S1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]