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alldb_clean

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8.78k
ALEX_PBE
agm002763340
NbIF2
data_[Nb3I3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0379] _cell_length_b [3.0379] _cell_length_c [31.8429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NbIF2] _chemical_formula_sum '[Nb3 I3 F6]' _cell_volume [254.4945] _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 [ Nb Nb0 3 -0.0000 -0.0000 0.5000 1 I I1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.1208 1 ]
ALEX_PBE
agm004809049
LaTb(DyIn2)2
data_[La3Tb3Dy6In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3877] _cell_length_b [5.3877] _cell_length_c [26.4970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTb(DyIn2)2] _chemical_formula_sum '[La3 Tb3 Dy6 In12]' _cell_volume [666.0907] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 -0.0000 -0.0000 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Dy Dy2 6 0.0000 0.0000 0.2497 1 In In3 6 0.0000 0.0000 0.1269 1 In In4 6 0.0000 0.0000 0.3771 1 ]
ALEX_PBE
agm001828089
V3B
data_[V3B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8091] _cell_length_b [3.8091] _cell_length_c [3.1028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [V3B] _chemical_formula_sum '[V3 B1]' _cell_volume [45.0191] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 B B2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm005101401
PaMnNiS6
data_[Pa1Mn1Ni1S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.9515] _cell_length_b [5.9515] _cell_length_c [5.8422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [PaMnNiS6] _chemical_formula_sum '[Pa1 Mn1 Ni1 S6]' _cell_volume [179.2132] _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 0.0000 1 Mn Mn1 1 0.6667 0.3333 0.5000 1 Ni Ni2 1 0.3333 0.6667 0.5000 1 S S3 6 0.0017 0.3592 0.7236 1 ]
ALEX_SCAN
agm004436650
TaAl2Cr
data_[Ta1Al2Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7105] _cell_length_b [4.1737] _cell_length_c [5.3196] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TaAl2Cr] _chemical_formula_sum '[Ta1 Al2 Cr1]' _cell_volume [58.3338] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.5000 0.5000 1 Al Al1 2 0.4244 0.0000 0.2345 1 Cr Cr2 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004978831
Dy6YHoTm2
data_[Dy24Y4Ho4Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.9973] _cell_length_b [14.9908] _cell_length_c [9.4841] _cell_angle_alpha [90.0000] _cell_angle_beta [97.1933] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Dy6YHoTm2] _chemical_formula_sum '[Dy24 Y4 Ho4 Tm8]' _cell_volume [1269.1109] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0613 0.1862 0.4447 1 Dy Dy1 8 0.1035 0.3935 0.6198 1 Dy Dy2 8 0.2063 0.2254 0.8154 1 Y Y3 4 0.0000 0.0237 0.7500 1 Ho Ho4 4 0.0000 0.4094 0.2500 1 Tm Tm5 8 0.2488 0.4459 0.9557 1 ]
ALEX_PBE
agm002801206
BeIF2
data_[Be8I8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7827] _cell_length_b [7.7827] _cell_length_c [7.7827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [BeIF2] _chemical_formula_sum '[Be8 I8 F16]' _cell_volume [471.3961] _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 [ Be Be0 8 0.0000 0.0000 0.0000 1 I I1 8 0.0000 0.0000 0.5000 1 F F2 16 0.1250 0.1250 0.1250 1 ]
ALEX_PBE
agm003647942
Ta5VMo4
data_[Ta5V1Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2234] _cell_length_b [3.2234] _cell_length_c [16.0756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta5VMo4] _chemical_formula_sum '[Ta5 V1 Mo4]' _cell_volume [167.0304] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.5000 0.5000 0.0984 1 Ta Ta1 2 0.5000 0.5000 0.2988 1 Ta Ta2 1 0.5000 0.5000 0.5000 1 V V3 1 0.0000 0.0000 0.0000 1 Mo Mo4 2 0.0000 0.0000 0.1969 1 Mo Mo5 2 0.0000 0.0000 0.3991 1 ]
OQMD
522498
CdGa2Rh
data_[Cd4Ga8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3799] _cell_length_b [6.3799] _cell_length_c [6.3799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdGa2Rh] _chemical_formula_sum '[Cd4 Ga8 Rh4]' _cell_volume [259.6802] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.5000 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004976319
MnV2ZnO6
data_[Mn4V8Zn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0004] _cell_length_b [9.2246] _cell_length_c [5.3522] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2034] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [MnV2ZnO6] _chemical_formula_sum '[Mn4 V8 Zn4 O24]' _cell_volume [487.3806] _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 0.0915 0.2500 1 V V1 8 0.1988 0.4022 0.2896 1 Zn Zn2 4 0.0000 0.2809 0.7500 1 O O3 8 0.1113 0.2623 0.1056 1 O O4 8 0.1181 0.0916 0.6301 1 O O5 8 0.1403 0.4282 0.6091 1 ]
ALEX_PBE
agm004411392
La2NiSe
data_[La2Ni1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.7021] _cell_length_b [3.6573] _cell_length_c [7.3532] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8276] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La2NiSe] _chemical_formula_sum '[La2 Ni1 Se1]' _cell_volume [98.6332] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.4344 0.0000 0.7367 1 Ni Ni1 1 0.0000 0.5000 0.5000 1 Se Se2 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003509675
LaDy2Er7
data_[La2Dy4Er14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.6783] _cell_length_b [16.0956] _cell_length_c [5.5996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaDy2Er7] _chemical_formula_sum '[La2 Dy4 Er14]' _cell_volume [782.1610] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.2968 0.5000 1 Er Er2 8 0.1763 0.8842 0.5000 1 Er Er3 4 0.0000 0.2168 0.0000 1 Er Er4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm002395729
Al3TlSb
data_[Al3Tl1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2062] _cell_length_b [5.2062] _cell_length_c [5.2062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Al3TlSb] _chemical_formula_sum '[Al3 Tl1 Sb1]' _cell_volume [141.1156] _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 3 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 ]
MP
mp-559602
AgSb(S8F3)2
data_[Ag4Sb4S64F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [18.4630] _cell_length_b [8.2542] _cell_length_c [16.3779] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4828] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AgSb(S8F3)2] _chemical_formula_sum '[Ag4 Sb4 S64 F24]' _cell_volume [2446.0091] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.1669 0.7500 1 Sb Sb1 4 0.0000 0.5000 0.0000 1 S S2 8 0.0822 0.0162 0.6507 1 S S3 8 0.0992 0.1997 0.3289 1 S S4 8 0.1264 0.1919 0.2135 1 S S5 8 0.1304 0.3460 0.7584 1 S S6 8 0.1474 0.1378 0.9370 1 S S7 8 0.1592 0.2005 0.6672 1 S S8 8 0.1814 0.0944 0.4171 1 S S9 8 0.1990 0.2999 0.8724 1 F F10 8 0.0068 0.4438 0.8872 1 F F11 8 0.0180 0.2760 0.4783 1 F F12 8 0.1043 0.4637 0.0350 1 ]
ALEX_PBE
agm001649338
RbMg2GeRu
data_[Rb1Mg2Ge1Ru1] 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 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1868] _cell_length_b [5.1868] _cell_length_c [4.7966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMg2GeRu] _chemical_formula_sum '[Rb1 Mg2 Ge1 Ru1]' _cell_volume [129.0404] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005169503
CeThGa5Pt2
data_[Ce1Th1Ga5Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2003] _cell_length_b [4.2003] _cell_length_c [10.5208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeThGa5Pt2] _chemical_formula_sum '[Ce1 Th1 Ga5 Pt2]' _cell_volume [185.6096] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Th Th1 1 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.5000 0.2714 1 Ga Ga3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.5000 0.5000 0.1255 1 ]
ALEX_PBE
agm003851469
TlBrCl2
data_[Tl2Br2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0536] _cell_length_b [4.0691] _cell_length_c [15.6191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TlBrCl2] _chemical_formula_sum '[Tl2 Br2 Cl4]' _cell_volume [257.6304] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.5412 1 Br Br1 2 0.0000 0.5000 0.2369 1 Cl Cl2 2 0.0000 0.0000 0.9852 1 Cl Cl3 2 0.0000 0.5000 0.7367 1 ]
OQMD
863213
HfUSi
data_[Hf4U4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4059] _cell_length_b [6.4059] _cell_length_c [6.4059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfUSi] _chemical_formula_sum '[Hf4 U4 Si4]' _cell_volume [262.8684] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 U U1 4 0.2500 0.2500 0.2500 1 Si Si2 4 0.2500 0.2500 0.7500 1 ]
JARVIS-DFT
JVASP-134092
LiBeP
data_[Li1Be1P1] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.8665] _cell_length_b [3.8665] _cell_length_c [4.4112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LiBeP] _chemical_formula_sum '[Li1 Be1 P1]' _cell_volume [57.1111] _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 0.3333 0.6667 0.0000 1 Be Be1 1 0.0000 0.0000 0.0000 1 P P2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm005667928
Tb2Nd3Tl4
data_[Tb2Nd3Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.3991] _cell_length_b [5.3991] _cell_length_c [10.5974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tb2Nd3Tl4] _chemical_formula_sum '[Tb2 Nd3 Tl4]' _cell_volume [267.5267] _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 0.3333 0.6667 0.7212 1 Nd Nd1 2 0.3333 0.6667 0.0785 1 Nd Nd2 1 0.0000 0.0000 0.5000 1 Tl Tl3 2 0.0000 0.0000 0.1564 1 Tl Tl4 2 0.3333 0.6667 0.3980 1 ]
OQMD
901452
KPmIr
data_[K4Pm4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8298] _cell_length_b [6.8298] _cell_length_c [6.8298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KPmIr] _chemical_formula_sum '[K4 Pm4 Ir4]' _cell_volume [318.5882] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.7500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002098621
RbMgPb
data_[Rb2Mg2Pb2] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.4973] _cell_length_b [5.3377] _cell_length_c [12.4097] _cell_angle_alpha [96.0381] _cell_angle_beta [91.5679] _cell_angle_gamma [114.8099] _symmetry_Int_Tables_number [1] _chemical_formula_structural [RbMgPb] _chemical_formula_sum '[Rb2 Mg2 Pb2]' _cell_volume [268.0613] _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 1 0.5773 0.2045 0.2246 1 Rb Rb1 1 0.8422 0.6324 0.8744 1 Mg Mg2 1 0.0352 0.0835 0.4931 1 Mg Mg3 1 0.7577 0.5162 0.5737 1 Pb Pb4 1 0.3139 0.6520 0.4135 1 Pb Pb5 1 0.4881 0.9623 0.6626 1 ]
ALEX_PBE
agm004688768
Rb3TbSm3Se8
data_[Rb9Tb3Sm9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5124] _cell_length_b [8.5124] _cell_length_c [24.5406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb3TbSm3Se8] _chemical_formula_sum '[Rb9 Tb3 Sm9 Se24]' _cell_volume [1539.9859] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 9 0.0000 0.5000 0.5000 1 Tb Tb1 3 -0.0000 -0.0000 0.0000 1 Sm Sm2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0038 0.5019 0.7315 1 Se Se4 6 0.0000 0.0000 0.2669 1 ]
JARVIS-DFT
JVASP-115209
LiSnP
data_[Li1Sn1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1270] _cell_length_b [3.8512] _cell_length_c [6.0262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiSnP] _chemical_formula_sum '[Li1 Sn1 P1]' _cell_volume [72.5700] _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 0.7361 1 Sn Sn1 1 0.0000 0.0000 0.2794 1 P P2 1 0.0000 0.5000 0.9845 1 ]
OQMD
1219395
ZnCr
data_[Zn4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8436] _cell_length_b [5.8436] _cell_length_c [5.8436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnCr] _chemical_formula_sum '[Zn4 Cr4]' _cell_volume [199.5485] _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 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001162012
PrDy2Pa
data_[Pr1Dy2Pa1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4365] _cell_length_b [3.4365] _cell_length_c [10.3190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrDy2Pa] _chemical_formula_sum '[Pr1 Dy2 Pa1]' _cell_volume [121.8599] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.5000 1 Dy Dy1 2 0.0000 0.0000 0.2272 1 Pa Pa2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm002641433
Ga2BN
data_[Ga8B4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7133] _cell_length_b [5.7133] _cell_length_c [5.7133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ga2BN] _chemical_formula_sum '[Ga8 B4 N4]' _cell_volume [186.4914] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 8 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003941955
KBaSb2
data_[K1Ba1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2440] _cell_length_b [5.2440] _cell_length_c [5.0579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBaSb2] _chemical_formula_sum '[K1 Ba1 Sb2]' _cell_volume [139.0913] _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 Ba Ba1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002998676
Ge2NF2
data_[Ge4N2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0280] _cell_length_b [7.0280] _cell_length_c [2.7732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ge2NF2] _chemical_formula_sum '[Ge4 N2 F4]' _cell_volume [136.9768] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 4 0.2285 0.7285 0.5000 1 N N1 2 0.0000 0.0000 0.0000 1 F F2 4 0.1180 0.3820 0.0000 1 ]
ALEX_PBE
agm003917428
LiYCr
data_[Li1Y1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3412] _cell_length_b [3.3412] _cell_length_c [7.3202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiYCr] _chemical_formula_sum '[Li1 Y1 Cr1]' _cell_volume [70.7694] _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 0.3333 0.6667 0.3065 1 Y Y1 1 0.6667 0.3333 0.6858 1 Cr Cr2 1 0.0000 0.0000 0.0076 1 ]
ALEX_PBE
agm002330874
Nd3PtC4
data_[Nd6Pt2C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6212] _cell_length_b [3.8219] _cell_length_c [4.4945] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2548] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3PtC4] _chemical_formula_sum '[Nd6 Pt2 C8]' _cell_volume [280.0216] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1766 0.0000 0.2014 1 Nd Nd1 2 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 C C3 4 0.1001 0.5000 0.8243 1 C C4 4 0.1685 0.5000 0.7120 1 ]
OQMD
522341
SmZrGa2
data_[Sm4Zr4Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9981] _cell_length_b [6.9981] _cell_length_c [6.9981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmZrGa2] _chemical_formula_sum '[Sm4 Zr4 Ga8]' _cell_volume [342.7269] _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 0.5000 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004315602
SiNi2Te
data_[Si1Ni2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9136] _cell_length_b [3.0154] _cell_length_c [6.9369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SiNi2Te] _chemical_formula_sum '[Si1 Ni2 Te1]' _cell_volume [60.9465] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.0000 1 Ni Ni1 2 0.5000 0.5000 0.1807 1 Te Te2 1 0.0000 0.0000 0.5000 1 ]
OQMD
357955
Co2Pt2O5
data_[Co2Pt2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4702] _cell_length_b [3.4702] _cell_length_c [8.3748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Co2Pt2O5] _chemical_formula_sum '[Co2 Pt2 O5]' _cell_volume [100.8517] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.5000 0.5000 0.2657 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 O O3 4 0.0000 0.5000 0.1429 1 O O4 1 0.5000 0.5000 0.5000 1 ]
OQMD
367242
Na2MoAs
data_[Na8Mo4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9814] _cell_length_b [6.9814] _cell_length_c [6.9814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2MoAs] _chemical_formula_sum '[Na8 Mo4 As4]' _cell_volume [340.2772] _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 8 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004995944
CsSrAsS2
data_[Cs2Sr2As2S4] 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 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.2568] _cell_length_b [5.1508] _cell_length_c [8.3633] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0340] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [CsSrAsS2] _chemical_formula_sum '[Cs2 Sr2 As2 S4]' _cell_volume [349.1041] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.5000 0.1813 0.7500 1 Sr Sr1 2 0.0000 0.4922 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 S S3 4 0.2302 0.3216 0.0410 1 ]
ALEX_PBE
agm005076880
PmCdTeO6
data_[Pm2Cd2Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [5.1105] _cell_length_b [5.1105] _cell_length_c [10.2010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [PmCdTeO6] _chemical_formula_sum '[Pm2 Cd2 Te2 O12]' _cell_volume [266.4209] _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 0.4978 1 Cd Cd1 2 0.0000 0.0000 0.1663 1 Te Te2 2 0.0000 0.0000 0.8337 1 O O3 4 0.1812 0.1812 0.9745 1 O O4 4 0.1817 0.1817 0.6922 1 O O5 4 0.2302 0.2302 0.3345 1 ]
OQMD
358773
Ce2U2O5
data_[Ce2U2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4128] _cell_length_b [4.4128] _cell_length_c [7.9046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2U2O5] _chemical_formula_sum '[Ce2 U2 O5]' _cell_volume [153.9241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ce Ce1 1 0.0000 0.0000 0.5000 1 U U2 2 0.5000 0.5000 0.2211 1 O O3 4 0.0000 0.5000 0.2810 1 O O4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001943105
CePdSe2
data_[Ce3Pd3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7888] _cell_length_b [3.7888] _cell_length_c [25.3205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CePdSe2] _chemical_formula_sum '[Ce3 Pd3 Se6]' _cell_volume [314.7834] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Pd Pd1 3 -0.0000 -0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.1128 1 ]
ALEX_PBE
agm001320973
YTmMgTc
data_[Y4Tm4Mg4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0852] _cell_length_b [7.0852] _cell_length_c [7.0852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YTmMgTc] _chemical_formula_sum '[Y4 Tm4 Mg4 Tc4]' _cell_volume [355.6719] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Tc Tc3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003835259
LiTaZn2
data_[Li2Ta2Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.6395] _cell_length_b [4.8869] _cell_length_c [9.8839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LiTaZn2] _chemical_formula_sum '[Li2 Ta2 Zn4]' _cell_volume [127.4909] _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 0.5204 1 Ta Ta1 2 0.0000 0.5000 0.7359 1 Zn Zn2 2 0.0000 0.0000 0.9871 1 Zn Zn3 2 0.0000 0.5000 0.2565 1 ]
ALEX_PBE
agm002583097
InAg3S
data_[In1Ag3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9429] _cell_length_b [4.9429] _cell_length_c [4.9429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InAg3S] _chemical_formula_sum '[In1 Ag3 S1]' _cell_volume [120.7674] _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 [ In In0 1 0.5000 0.5000 0.5000 1 Ag Ag1 3 0.0000 0.0000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003672087
Li8PmAg4
data_[Li16Pm2Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.2763] _cell_length_b [9.2763] _cell_length_c [5.6536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li8PmAg4] _chemical_formula_sum '[Li16 Pm2 Ag8]' _cell_volume [486.4909] _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 8 0.0000 0.2204 0.5000 1 Li Li1 8 0.0000 0.3489 0.0000 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Ag Ag3 8 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003902670
Mg2TlTc
data_[Mg2Tl1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8682] _cell_length_b [4.8447] _cell_length_c [5.2931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Mg2TlTc] _chemical_formula_sum '[Mg2 Tl1 Tc1]' _cell_volume [73.5495] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0264 1 Mg Mg1 1 0.0000 0.5000 0.7048 1 Tl Tl2 1 0.5000 0.5000 0.2295 1 Tc Tc3 1 0.5000 0.0000 0.5394 1 ]
ALEX_PBE
agm005991546
Sc3CuPd3
data_[Sc12Cu4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6246] _cell_length_b [9.1456] _cell_length_c [5.8684] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1476] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc3CuPd3] _chemical_formula_sum '[Sc12 Cu4 Pd12]' _cell_volume [516.4498] _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 [ Sc Sc0 8 0.2325 0.1899 0.7508 1 Sc Sc1 4 0.0953 0.0000 0.2518 1 Cu Cu2 4 0.1341 0.5000 0.5252 1 Pd Pd3 4 0.0000 0.2395 0.0000 1 Pd Pd4 4 0.0000 0.2455 0.5000 1 Pd Pd5 4 0.1497 0.5000 0.9577 1 ]
ALEX_PBE
agm001980415
GdTaB2
data_[Gd3Ta3B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4533] _cell_length_b [3.4533] _cell_length_c [17.7244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdTaB2] _chemical_formula_sum '[Gd3 Ta3 B6]' _cell_volume [183.0523] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 3 -0.0000 -0.0000 0.5000 1 Ta Ta1 3 0.0000 0.0000 0.0000 1 B B2 6 0.0000 0.0000 0.2659 1 ]
OQMD
1570404
La2GdBi3
data_[La2Gd1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6123] _cell_length_b [4.6123] _cell_length_c [11.3288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La2GdBi3] _chemical_formula_sum '[La2 Gd1 Bi3]' _cell_volume [208.7110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.8284 1 Gd Gd1 1 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.3333 0.6667 0.3424 1 Bi Bi3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001074710
Cs2PbBr4
data_[Cs4Pb2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9701] _cell_length_b [5.9701] _cell_length_c [18.3427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2PbBr4] _chemical_formula_sum '[Cs4 Pb2 Br8]' _cell_volume [653.7640] _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 0.0000 0.3598 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.1650 1 Br Br3 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm002858497
RbNO2
data_[Rb4N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4848] _cell_length_b [5.4848] _cell_length_c [7.6938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RbNO2] _chemical_formula_sum '[Rb4 N4 O8]' _cell_volume [231.4560] _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 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 O O2 8 0.0325 0.2500 0.6250 1 ]
ALEX_PBE
agm005031997
KPmTlO3
data_[K2Pm2Tl2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1049] _cell_length_b [3.6012] _cell_length_c [11.3025] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KPmTlO3] _chemical_formula_sum '[K2 Pm2 Tl2 O6]' _cell_volume [276.6260] _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 0.0593 0.2500 0.3086 1 Pm Pm1 2 0.4458 0.2500 0.6208 1 Tl Tl2 2 0.4343 0.7500 0.8819 1 O O3 2 0.2569 0.2500 0.7764 1 O O4 2 0.3162 0.7500 0.4852 1 O O5 2 0.3950 0.2500 0.2517 1 ]
ALEX_PBE
agm003505500
Na2SbPd6
data_[Na2Sb1Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.9103] _cell_length_b [7.9103] _cell_length_c [2.8695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Na2SbPd6] _chemical_formula_sum '[Na2 Sb1 Pd6]' _cell_volume [155.5006] _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 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 Pd Pd2 6 0.0000 0.3306 0.2213 1 ]
OQMD
1026407
GdMgNO
data_[Gd2Mg2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7713] _cell_length_b [3.7713] _cell_length_c [7.8164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [GdMgNO] _chemical_formula_sum '[Gd2 Mg2 N2 O2]' _cell_volume [111.1721] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.5000 0.8487 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.5000 0.3755 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004607647
La3Pr2PuSe6
data_[La6Pr4Pu2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6128] _cell_length_b [4.2587] _cell_length_c [8.5682] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2858] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3Pr2PuSe6] _chemical_formula_sum '[La6 Pr4 Pu2 Se12]' _cell_volume [660.9960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1677 0.0000 0.8347 1 La La1 2 0.0000 0.5000 0.5000 1 Pr Pr2 4 0.1655 0.0000 0.3313 1 Pu Pu3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.0004 0.0000 0.7583 1 Se Se5 4 0.1634 0.5000 0.0828 1 Se Se6 4 0.1674 0.5000 0.5821 1 ]
ALEX_PBE
agm002965558
Sr(CaNi)2
data_[Sr2Ca4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.5175] _cell_length_b [8.5175] _cell_length_c [3.3393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr(CaNi)2] _chemical_formula_sum '[Sr2 Ca4 Ni4]' _cell_volume [242.2577] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.1322 0.3678 0.0000 1 Ni Ni2 4 0.1651 0.6651 0.5000 1 ]
ALEX_PBE
agm001346261
NdTmCoCu
data_[Nd4Tm4Co4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8804] _cell_length_b [6.8804] _cell_length_c [6.8804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdTmCoCu] _chemical_formula_sum '[Nd4 Tm4 Co4 Cu4]' _cell_volume [325.7231] _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 4 0.2500 0.2500 0.7500 1 Tm Tm1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Cu Cu3 4 0.0000 0.0000 0.5000 1 ]
OQMD
568765
NaNbTl
data_[Na4Nb4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6014] _cell_length_b [6.6014] _cell_length_c [6.6014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaNbTl] _chemical_formula_sum '[Na4 Nb4 Tl4]' _cell_volume [287.6738] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001364371
AlInGaHg
data_[Al4In4Ga4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [F-43m] _cell_length_a [7.0851] _cell_length_b [7.0851] _cell_length_c [7.0851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlInGaHg] _chemical_formula_sum '[Al4 In4 Ga4 Hg4]' _cell_volume [355.6681] _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 In In1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
OQMD
1438622
Ba2AgWS6
data_[Ba12Ag6W6S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8148] _cell_length_b [6.8148] _cell_length_c [36.0252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2AgWS6] _chemical_formula_sum '[Ba12 Ag6 W6 S36]' _cell_volume [1448.9274] _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 [ Ba Ba0 6 0.0000 0.0000 0.1216 1 Ba Ba1 6 0.0000 0.0000 0.2971 1 Ag Ag2 6 0.0000 0.0000 0.4163 1 W W3 3 -0.0000 -0.0000 0.5000 1 W W4 3 0.0000 0.0000 0.0000 1 S S5 18 0.0070 0.5035 0.8713 1 S S6 18 0.0077 0.5038 0.7056 1 ]
ALEX_PBE
agm004785845
CsTl2MoO4
data_[Cs4Tl8Mo4O16] 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 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.2675] _cell_length_b [8.7541] _cell_length_c [14.1496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [CsTl2MoO4] _chemical_formula_sum '[Cs4 Tl8 Mo4 O16]' _cell_volume [900.2043] _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 0.0000 0.9409 1 Tl Tl1 8 0.2500 0.2500 0.2099 1 Mo Mo2 4 0.0000 0.0000 0.5287 1 O O3 8 0.0000 0.1633 0.4542 1 O O4 8 0.2095 0.0000 0.6010 1 ]
ALEX_PBE
agm001277770
TbAlFe
data_[Tb1Al1Fe1] 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 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3178] _cell_length_b [4.3178] _cell_length_c [3.7080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TbAlFe] _chemical_formula_sum '[Tb1 Al1 Fe1]' _cell_volume [59.8681] _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 0.3333 0.6667 0.0000 1 Al Al1 1 0.6667 0.3333 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005685735
Ir(AuCl3)2
data_[Ir4Au8Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.9761] _cell_length_b [10.8893] _cell_length_c [12.9849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2163] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ir(AuCl3)2] _chemical_formula_sum '[Ir4 Au8 Cl24]' _cell_volume [986.3961] _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 [ Ir Ir0 4 0.0000 0.1496 0.7500 1 Au Au1 8 0.0215 0.2622 0.1405 1 Cl Cl2 8 0.1611 0.6947 0.3459 1 Cl Cl3 8 0.1685 0.0050 0.8439 1 Cl Cl4 8 0.2257 0.1433 0.6136 1 ]
ALEX_PBE
agm001608655
RbAsSeI2
data_[Rb1As1Se1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9900] _cell_length_b [5.9900] _cell_length_c [5.1112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAsSeI2] _chemical_formula_sum '[Rb1 As1 Se1 I2]' _cell_volume [183.3924] _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 As As1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003672372
Sr(Tl2Pd)4
data_[Sr2Tl16Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.1329] _cell_length_b [10.1329] _cell_length_c [6.0387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(Tl2Pd)4] _chemical_formula_sum '[Sr2 Tl16 Pd8]' _cell_volume [620.0276] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.0000 0.2202 0.5000 1 Tl Tl2 8 0.0000 0.3383 0.0000 1 Pd Pd3 8 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-480620
SrNiGe
data_[Sr1Ni1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2334] _cell_length_b [4.2334] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrNiGe] _chemical_formula_sum '[Sr1 Ni1 Ge1]' _cell_volume [151.7412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.7920 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.2015 1 ]
ALEX_PBE
agm004449697
TaBr
data_[Ta6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.1270] _cell_length_b [7.1270] _cell_length_c [7.1270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [TaBr] _chemical_formula_sum '[Ta6 Br6]' _cell_volume [362.0135] _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 [ Ta Ta0 6 0.0000 0.5000 0.2500 1 Br Br1 6 0.0000 0.2500 0.5000 1 ]
ALEX_PBE
agm005131580
Sr2Cd2InPt5
data_[Sr4Cd4In2Pt10] 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 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.3594] _cell_length_b [10.3594] _cell_length_c [3.9065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr2Cd2InPt5] _chemical_formula_sum '[Sr4 Cd4 In2 Pt10]' _cell_volume [419.2332] _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 0.1725 0.3275 0.0000 1 Cd Cd1 4 0.1283 0.6283 0.0000 1 In In2 2 0.0000 0.0000 0.0000 1 Pt Pt3 8 0.0561 0.8051 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]
ALEX_SCAN
agm002487610
La3ZnH
data_[La3Zn1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9248] _cell_length_b [4.9248] _cell_length_c [4.9248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La3ZnH] _chemical_formula_sum '[La3 Zn1 H1]' _cell_volume [119.4415] _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 3 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004673832
Sr3Nb2FeO9
data_[Sr3Nb2Fe1O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7813] _cell_length_b [5.7813] _cell_length_c [7.0358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr3Nb2FeO9] _chemical_formula_sum '[Sr3 Nb2 Fe1 O9]' _cell_volume [203.6535] _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 0.3333 0.6667 0.6670 1 Sr Sr1 1 0.0000 0.0000 0.0000 1 Nb Nb2 2 0.3333 0.6667 0.1791 1 Fe Fe3 1 0.0000 0.0000 0.5000 1 O O4 6 0.1705 0.3411 0.3281 1 O O5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005718823
La16Pr6Er7
data_[La64Pr24Er28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [16.1183] _cell_length_b [16.1183] _cell_length_c [16.1183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La16Pr6Er7] _chemical_formula_sum '[La64 Pr24 Er28]' _cell_volume [4187.5316] _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 32 0.1206 0.1206 0.1206 1 La La1 32 0.1549 0.1549 0.3451 1 Pr Pr2 24 0.0000 0.0000 0.3001 1 Er Er3 24 0.0000 0.2500 0.2500 1 Er Er4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004641730
Na3Er2InS6
data_[Na6Er4In2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7778] _cell_length_b [11.7397] _cell_length_c [7.0850] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5727] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Er2InS6] _chemical_formula_sum '[Na6 Er4 In2 S12]' _cell_volume [534.3862] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1652 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Er Er2 4 0.0000 0.3332 0.0000 1 In In3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2394 0.1644 0.2249 1 S S5 4 0.2460 0.5000 0.2238 1 ]
ALEX_PBE
agm003573000
Cs3BiI6
data_[Cs6Bi2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0873] _cell_length_b [9.7187] _cell_length_c [15.4487] _cell_angle_alpha [90.0000] _cell_angle_beta [123.8711] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs3BiI6] _chemical_formula_sum '[Cs6 Bi2 I12]' _cell_volume [1132.8395] _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 0.2900 0.0779 0.7582 1 Cs Cs1 2 0.5000 0.0000 0.5000 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 I I3 4 0.0949 0.0546 0.2239 1 I I4 4 0.2357 0.7349 0.0753 1 I I5 4 0.3267 0.1747 0.0507 1 ]
ALEX_PBE
agm001577923
CdAs2RhI
data_[Cd1As2Rh1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4375] _cell_length_b [5.4375] _cell_length_c [4.8693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdAs2RhI] _chemical_formula_sum '[Cd1 As2 Rh1 I1]' _cell_volume [143.9668] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 As As1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
OQMD
1122389
TlZnBi2
data_[Tl4Zn4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7556] _cell_length_b [7.7556] _cell_length_c [7.7556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlZnBi2] _chemical_formula_sum '[Tl4 Zn4 Bi8]' _cell_volume [466.4974] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005822269
La2Pm3Sn
data_[La4Pm6Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0118] _cell_length_b [15.8191] _cell_length_c [4.8886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2Pm3Sn] _chemical_formula_sum '[La4 Pm6 Sn2]' _cell_volume [387.5756] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3381 0.0000 1 Pm Pm1 4 0.0000 0.1562 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004024620
Hg2PRu
data_[Hg4P2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9314] _cell_length_b [3.9314] _cell_length_c [9.2491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hg2PRu] _chemical_formula_sum '[Hg4 P2 Ru2]' _cell_volume [142.9544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.5000 0.2500 1 P P1 2 0.0000 0.0000 0.5000 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004581324
Ca2Tc(AgO3)2
data_[Ca4Tc2Ag4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.8814] _cell_length_b [9.6334] _cell_length_c [6.3166] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5920] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Tc(AgO3)2] _chemical_formula_sum '[Ca4 Tc2 Ag4 O12]' _cell_volume [320.0271] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3376 0.5000 1 Tc Tc1 2 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.1916 0.0000 1 O O3 8 0.2334 0.1449 0.6871 1 O O4 4 0.1749 0.0000 0.2938 1 ]
MP
mp-1246869
InGeN2
data_[In16Ge16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.7984] _cell_length_b [10.7723] _cell_length_c [14.1805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [InGeN2] _chemical_formula_sum '[In16 Ge16 N32]' _cell_volume [885.7471] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1012 0.7274 0.1783 1 In In1 8 0.1969 0.0004 0.5808 1 Ge Ge2 8 0.1305 0.7374 0.9395 1 Ge Ge3 8 0.2091 0.0053 0.8123 1 N N4 8 0.0821 0.5685 0.7196 1 N N5 8 0.1941 0.2003 0.5414 1 N N6 8 0.2061 0.6728 0.3267 1 N N7 8 0.2256 0.5733 0.9283 1 ]
ALEX_PBE
agm002578829
ReBi3Rh
data_[Re1Bi3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2342] _cell_length_b [5.2342] _cell_length_c [5.2342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ReBi3Rh] _chemical_formula_sum '[Re1 Bi3 Rh1]' _cell_volume [143.4016] _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 [ Re Re0 1 0.0000 0.0000 0.0000 1 Bi Bi1 3 0.0000 0.5000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004259895
Be2TlAs
data_[Be4Tl2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4512] _cell_length_b [3.5311] _cell_length_c [11.8212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Be2TlAs] _chemical_formula_sum '[Be4 Tl2 As2]' _cell_volume [144.0593] _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 [ Be Be0 2 0.0000 0.0000 0.1007 1 Be Be1 2 0.0000 0.5000 0.2119 1 Tl Tl2 2 0.0000 0.0000 0.4637 1 As As3 2 0.0000 0.5000 0.7237 1 ]
ALEX_SCAN
agm001475623
CrTcB2Cl
data_[Cr1Tc1B2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8282] _cell_length_b [3.8282] _cell_length_c [4.0867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrTcB2Cl] _chemical_formula_sum '[Cr1 Tc1 B2 Cl1]' _cell_volume [59.8902] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 B B2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002954558
Hf(AlRh)2
data_[Hf2Al4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4035] _cell_length_b [7.4035] _cell_length_c [2.8319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf(AlRh)2] _chemical_formula_sum '[Hf2 Al4 Rh4]' _cell_volume [155.2193] _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 [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.1249 0.3751 0.0000 1 Rh Rh2 4 0.1720 0.6720 0.5000 1 ]
ALEX_PBE
agm001515543
K2CaScI
data_[K2Ca1Sc1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.9998] _cell_length_b [6.9998] _cell_length_c [6.1577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2CaScI] _chemical_formula_sum '[K2 Ca1 Sc1 I1]' _cell_volume [301.7158] _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 2 0.0000 0.5000 0.0000 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
ALEX_SCAN
agm004373005
YWSe2
data_[Y2W2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4335] _cell_length_b [3.3208] _cell_length_c [5.0127] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1114] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [YWSe2] _chemical_formula_sum '[Y2 W2 Se4]' _cell_volume [152.2911] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.2531 0.5000 0.1979 1 W W1 2 0.0115 0.5000 0.6127 1 Se Se2 2 0.0069 0.0000 0.0149 1 Se Se3 2 0.2286 0.0000 0.6746 1 ]
ALEX_PBE
agm005847143
Y2HPd9
data_[Y2H1Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1523] _cell_length_b [4.1523] _cell_length_c [11.3641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2HPd9] _chemical_formula_sum '[Y2 H1 Pd9]' _cell_volume [195.9386] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.3162 1 Pd Pd1 4 0.0000 0.5000 0.1400 1 Pd Pd2 2 0.0000 0.5000 0.5000 1 Pd Pd3 2 0.5000 0.5000 0.3221 1 H H4 1 0.0000 0.0000 0.0000 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001306306
AcPrZnSi
data_[Ac4Pr4Zn4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5539] _cell_length_b [7.5539] _cell_length_c [7.5539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPrZnSi] _chemical_formula_sum '[Ac4 Pr4 Zn4 Si4]' _cell_volume [431.0383] _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 Pr Pr1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Si Si3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001565365
YAgRh2Se
data_[Y1Ag1Rh2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8359] _cell_length_b [4.8359] _cell_length_c [5.3054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YAgRh2Se] _chemical_formula_sum '[Y1 Ag1 Rh2 Se1]' _cell_volume [124.0697] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
MP
mp-1570351
CaLaTaCrO6
data_[Ca2La2Ta2Cr2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.4937] _cell_length_b [5.6549] _cell_length_c [10.0894] _cell_angle_alpha [90.0000] _cell_angle_beta [122.2945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [CaLaTaCrO6] _chemical_formula_sum '[Ca2 La2 Ta2 Cr2 O12]' _cell_volume [264.9554] _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 0.2226 0.2003 0.7448 1 La La1 2 0.7744 0.2959 0.2554 1 Ta Ta2 2 0.5020 0.2467 0.5018 1 Cr Cr3 2 0.0026 0.2516 0.0006 1 O O4 2 0.1650 0.0415 0.4507 1 O O5 2 0.2340 0.4687 0.9336 1 O O6 2 0.3850 0.2027 0.2781 1 O O7 2 0.6072 0.2925 0.7209 1 O O8 2 0.7698 0.0342 0.0656 1 O O9 2 0.8372 0.4523 0.5486 1 ]
ALEX_PBE
agm005000176
CeHoBiN2
data_[Ce4Ho4Bi4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5758] _cell_length_b [14.4535] _cell_length_c [5.5967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeHoBiN2] _chemical_formula_sum '[Ce4 Ho4 Bi4 N8]' _cell_volume [451.0397] _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 [ Ce Ce0 4 0.0000 0.0733 0.7500 1 Ho Ho1 4 0.0000 0.4279 0.7500 1 Bi Bi2 4 0.0000 0.2510 0.2500 1 N N3 8 0.2439 0.0000 0.0000 1 ]
ALEX_PBE
agm004786854
BeTl2GaTe4
data_[Be1Tl2Ga1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.8349] _cell_length_b [6.8739] _cell_length_c [7.2944] _cell_angle_alpha [116.5357] _cell_angle_beta [116.7585] _cell_angle_gamma [92.3152] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BeTl2GaTe4] _chemical_formula_sum '[Be1 Tl2 Ga1 Te4]' _cell_volume [260.9586] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.4918 0.5000 0.5001 1 Tl Tl1 1 0.2008 0.8156 0.9965 1 Tl Tl2 1 0.9095 0.0791 0.5040 1 Ga Ga3 1 0.7455 0.2523 0.9965 1 Te Te4 1 0.1706 0.3918 0.1000 1 Te Te5 1 0.4315 0.1947 0.5710 1 Te Te6 1 0.6383 0.8301 0.9078 1 Te Te7 1 0.7991 0.5494 0.4240 1 ]
ALEX_PBE
agm004779469
Ce2TlPdS4
data_[Ce8Tl4Pd4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1056] _cell_length_b [13.7051] _cell_length_c [14.0603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ce2TlPdS4] _chemical_formula_sum '[Ce8 Tl4 Pd4 S16]' _cell_volume [791.1389] _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 [ Ce Ce0 8 0.0000 0.1329 0.5669 1 Tl Tl1 4 0.0000 0.3880 0.7500 1 Pd Pd2 4 0.0000 0.3349 0.2500 1 S S3 8 0.0000 0.2366 0.1048 1 S S4 4 0.0000 0.0651 0.7500 1 S S5 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001731371
FePSN2
data_[Fe1P1S1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5429] _cell_length_b [3.5429] _cell_length_c [4.9592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FePSN2] _chemical_formula_sum '[Fe1 P1 S1 N2]' _cell_volume [62.2498] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 P P1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
OQMD
452072
AgSbRh2
data_[Ag4Sb4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3848] _cell_length_b [6.3848] _cell_length_c [6.3848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgSbRh2] _chemical_formula_sum '[Ag4 Sb4 Rh8]' _cell_volume [260.2745] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001265962
KNaS
data_[K1Na1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6268] _cell_length_b [4.6268] _cell_length_c [4.5994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KNaS] _chemical_formula_sum '[K1 Na1 S1]' _cell_volume [85.2678] _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 0.6667 0.3333 0.5000 1 Na Na1 1 0.0000 0.0000 0.0000 1 S S2 1 0.3333 0.6667 0.0000 1 ]
OQMD
484370
SiTcSb2
data_[Si4Tc4Sb8] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7432] _cell_length_b [6.7432] _cell_length_c [6.7432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SiTcSb2] _chemical_formula_sum '[Si4 Tc4 Sb8]' _cell_volume [306.6211] _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 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.5000 1 Sb Sb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003836886
LiCu2Mo
data_[Li3Cu6Mo3] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6621] _cell_length_b [2.6621] _cell_length_c [26.8859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiCu2Mo] _chemical_formula_sum '[Li3 Cu6 Mo3]' _cell_volume [165.0128] _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 0.0000 1 Cu Cu1 6 0.0000 0.0000 0.2514 1 Mo Mo2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005740026
AlAgCl5
data_[Al4Ag4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.6533] _cell_length_b [10.6249] _cell_length_c [8.8676] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9544] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AlAgCl5] _chemical_formula_sum '[Al4 Ag4 Cl20]' _cell_volume [849.3648] _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 0.3176 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.1261 0.1983 0.1405 1 Cl Cl3 8 0.1616 0.4248 0.4313 1 Cl Cl4 4 0.0000 0.0964 0.7500 1 ]
ALEX_PBE
agm003655535
Np4S5O
data_[Np8S10O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 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 [16.7686] _cell_length_b [3.8631] _cell_length_c [7.4052] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3195] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Np4S5O] _chemical_formula_sum '[Np8 S10 O2]' _cell_volume [462.6512] _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 [ Np Np0 4 0.0027 0.0000 0.7661 1 Np Np1 4 0.1638 0.5000 0.0982 1 S S2 4 0.1611 0.0000 0.3390 1 S S3 4 0.1701 0.0000 0.8445 1 S S4 2 0.0000 0.5000 0.5000 1 O O5 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005902240
Pm3Te3N
data_[Pm12Te12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.8448] _cell_length_b [4.2648] _cell_length_c [14.1634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Pm3Te3N] _chemical_formula_sum '[Pm12 Te12 N4]' _cell_volume [836.2812] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0378 0.2500 0.6587 1 Pm Pm1 4 0.0559 0.2500 0.1364 1 Pm Pm2 4 0.1924 0.2500 0.3535 1 Te Te3 4 0.1051 0.2500 0.8940 1 Te Te4 4 0.1256 0.7500 0.4990 1 Te Te5 4 0.2216 0.7500 0.1808 1 N N6 4 0.0369 0.2500 0.2944 1 ]
ALEX_PBE
agm001231951
NdEuZn2
data_[Nd1Eu1Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2426] _cell_length_b [5.2426] _cell_length_c [3.7356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdEuZn2] _chemical_formula_sum '[Nd1 Eu1 Zn2]' _cell_volume [102.6718] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.5000 1 Eu Eu1 1 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003768200
Hf6TlIn
data_[Hf6Tl1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [5.5947] _cell_length_b [5.5947] _cell_length_c [5.5947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [Hf6TlIn] _chemical_formula_sum '[Hf6 Tl1 In1]' _cell_volume [175.1181] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.2504 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 ]