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ALEX_SCAN
agm002184863
ScTe
data_[Sc4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8020] _cell_length_b [5.8020] _cell_length_c [5.8020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScTe] _chemical_formula_sum '[Sc4 Te4]' _cell_volume [195.3173] _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 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.5000 1 ]
OQMD
922537
CePuZn
data_[Ce4Pu4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7908] _cell_length_b [6.7908] _cell_length_c [6.7908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePuZn] _chemical_formula_sum '[Ce4 Pu4 Zn4]' _cell_volume [313.1506] _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 0.0000 0.0000 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001627769
RbTl2GaAu
data_[Rb1Tl2Ga1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7586] _cell_length_b [5.7586] _cell_length_c [5.0403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbTl2GaAu] _chemical_formula_sum '[Rb1 Tl2 Ga1 Au1]' _cell_volume [167.1444] _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 Tl Tl1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1754355
VSbAu
data_[V2Sb2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7837] _cell_length_b [4.7837] _cell_length_c [5.7903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [VSbAu] _chemical_formula_sum '[V2 Sb2 Au2]' _cell_volume [114.7492] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.3333 0.6667 0.2500 1 Au Au2 2 0.3333 0.6667 0.7500 1 ]
ALEX_PBE
agm005068734
TlTeRuO6
data_[Tl1Te1Ru1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.3004] _cell_length_b [5.3004] _cell_length_c [6.0266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [TlTeRuO6] _chemical_formula_sum '[Tl1 Te1 Ru1 O6]' _cell_volume [146.6286] _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 [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.6667 0.3333 0.5000 1 Ru Ru2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0007 0.3864 0.6842 1 ]
ALEX_PBE
agm003389077
Nd2ErTl2
data_[Nd4Er2Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8994] _cell_length_b [6.9659] _cell_length_c [9.0758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd2ErTl2] _chemical_formula_sum '[Nd4 Er2 Tl4]' _cell_volume [309.7443] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.5000 0.1935 1 Er Er1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.2216 0.5000 1 ]
ALEX_PBE
agm003559512
Cs3PuTe4
data_[Cs6Pu2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.3929] _cell_length_b [9.3929] _cell_length_c [9.8614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs3PuTe4] _chemical_formula_sum '[Cs6 Pu2 Te8]' _cell_volume [870.0288] _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 0.5000 0.2500 1 Cs Cs1 2 0.0000 0.0000 0.0000 1 Pu Pu2 2 0.0000 0.0000 0.5000 1 Te Te3 8 0.2195 0.2195 0.5000 1 ]
ALEX_PBE
agm001697684
SrTaNF2
data_[Sr1Ta1N1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3569] _cell_length_b [4.3569] _cell_length_c [4.0873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTaNF2] _chemical_formula_sum '[Sr1 Ta1 N1 F2]' _cell_volume [77.5877] _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 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003953084
IrWCl2
data_[Ir4W4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4110] _cell_length_b [6.4110] _cell_length_c [6.4110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [IrWCl2] _chemical_formula_sum '[Ir4 W4 Cl8]' _cell_volume [263.4950] _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 0.2500 0.2500 0.2500 1 W W1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm005739531
LiNpBr4
data_[Li4Np4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.9575] _cell_length_b [8.7240] _cell_length_c [11.6147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiNpBr4] _chemical_formula_sum '[Li4 Np4 Br16]' _cell_volume [806.3096] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Np Np1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.0000 0.0348 0.7556 1 Br Br3 8 0.2448 0.2500 0.0025 1 ]
MP
mp-1214472
BaAs2Xe5F22
data_[Ba4As8Xe20F88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [12.0320] _cell_length_b [14.2081] _cell_length_c [14.2119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [BaAs2Xe5F22] _chemical_formula_sum '[Ba4 As8 Xe20 F88]' _cell_volume [2429.5447] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 As As1 8 0.2500 0.0000 0.2500 1 Xe Xe2 8 0.0000 0.2500 0.2500 1 Xe Xe3 8 0.2500 0.2500 0.0000 1 Xe Xe4 4 0.0000 0.0000 0.5000 1 F F5 32 0.1875 0.0885 0.6794 1 F F6 16 0.0000 0.1776 0.1227 1 F F7 16 0.1300 0.0000 0.8245 1 F F8 16 0.1883 0.1132 0.0000 1 F F9 8 0.0000 0.1464 0.5000 1 ]
ALEX_PBE
agm001532556
Cr2CdGaTc
data_[Cr2Cd1Ga1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0261] _cell_length_b [5.0261] _cell_length_c [5.0467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr2CdGaTc] _chemical_formula_sum '[Cr2 Cd1 Ga1 Tc1]' _cell_volume [127.4869] _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 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 Tc Tc3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004707617
RbZn4(TeO4)3
data_[Rb3Zn12Te9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [11.4097] _cell_length_b [11.4097] _cell_length_c [8.0994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [RbZn4(TeO4)3] _chemical_formula_sum '[Rb3 Zn12 Te9 O36]' _cell_volume [913.1266] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1 Zn Zn1 9 0.0000 0.4381 0.5000 1 Zn Zn2 3 0.0000 0.0000 0.5000 1 Te Te3 9 0.0000 0.5566 0.0000 1 O O4 18 0.0603 0.2285 0.2022 1 O O5 9 0.0000 0.6066 0.5000 1 O O6 9 0.0000 0.8307 0.5000 1 ]
ALEX_PBE
agm003537463
Ac2PrPt9
data_[Ac6Pr3Pt27] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5402] _cell_length_b [5.5402] _cell_length_c [27.3148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2PrPt9] _chemical_formula_sum '[Ac6 Pr3 Pt27]' _cell_volume [726.0653] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.1386 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Pt Pt2 18 0.0024 0.5012 0.9174 1 Pt Pt3 6 0.0000 0.0000 0.3326 1 Pt Pt4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm005673199
La3Si2Pt
data_[La12Si8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.0527] _cell_length_b [4.4093] _cell_length_c [11.9413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [La3Si2Pt] _chemical_formula_sum '[La12 Si8 Pt4]' _cell_volume [634.6029] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0592 0.2500 0.3787 1 La La1 4 0.1177 0.7500 0.9424 1 La La2 4 0.2093 0.2500 0.6940 1 Si Si3 4 0.0270 0.7500 0.1895 1 Si Si4 4 0.1975 0.7500 0.5056 1 Pt Pt5 4 0.1276 0.2500 0.1344 1 ]
ALEX_PBE
agm006013595
Pm4IrAu2
data_[Pm12Ir3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1037] _cell_length_b [5.1037] _cell_length_c [25.2806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm4IrAu2] _chemical_formula_sum '[Pm12 Ir3 Au6]' _cell_volume [570.2779] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.1200 1 Pm Pm1 6 0.0000 0.0000 0.3706 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 Au Au3 6 0.0000 0.0000 0.2415 1 ]
ALEX_PBE
agm005105998
Ce2PtCl
data_[Ce6Pt3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0715] _cell_length_b [4.0715] _cell_length_c [22.6958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ce2PtCl] _chemical_formula_sum '[Ce6 Pt3 Cl3]' _cell_volume [325.8237] _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 0.7384 1 Ce Ce1 3 0.0000 0.0000 0.9276 1 Pt Pt2 3 0.0000 0.0000 0.3322 1 Cl Cl3 3 0.0000 0.0000 0.5018 1 ]
ALEX_PBE
agm005488539
Cs2CuSi
data_[Cs8Cu4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [13.6009] _cell_length_b [13.6009] _cell_length_c [4.4694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cs2CuSi] _chemical_formula_sum '[Cs8 Cu4 Si4]' _cell_volume [826.7657] _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 8 0.0574 0.2500 0.1250 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.0000 0.5000 1 ]
OQMD
747391
NbBiOs2
data_[Nb4Bi4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5631] _cell_length_b [6.5631] _cell_length_c [6.5631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbBiOs2] _chemical_formula_sum '[Nb4 Bi4 Os8]' _cell_volume [282.7057] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.2500 0.2500 0.7500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
MP
mp-641314
Dy2(GePt3)3
data_[Dy8Ge12Pt36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.5197] _cell_length_b [7.8329] _cell_length_c [10.1326] _cell_angle_alpha [90.0000] _cell_angle_beta [116.7543] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Dy2(GePt3)3] _chemical_formula_sum '[Dy8 Ge12 Pt36]' _cell_volume [958.1508] _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 0.1696 0.4146 0.2508 1 Ge Ge1 8 0.0892 0.2701 0.4977 1 Ge Ge2 4 0.2500 0.2500 0.0000 1 Pt Pt3 8 0.0589 0.5812 0.4223 1 Pt Pt4 8 0.1056 0.1902 0.7431 1 Pt Pt5 8 0.1091 0.0881 0.0705 1 Pt Pt6 8 0.2235 0.0830 0.4213 1 Pt Pt7 4 0.0000 0.1332 0.2500 1 ]
ALEX_PBE
agm003664847
Ni7MoPt4
data_[Ni14Mo2Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9933] _cell_length_b [4.4434] _cell_length_c [8.9613] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3955] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ni7MoPt4] _chemical_formula_sum '[Ni14 Mo2 Pt8]' _cell_volume [328.6615] _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 [ Ni Ni0 4 0.1301 0.0000 0.4754 1 Ni Ni1 4 0.1497 0.5000 0.6148 1 Ni Ni2 4 0.2189 0.5000 0.9140 1 Ni Ni3 2 0.0000 0.5000 0.0000 1 Mo Mo4 2 0.0000 0.0000 0.0000 1 Pt Pt5 4 0.0925 0.5000 0.3013 1 Pt Pt6 4 0.1308 0.0000 0.7691 1 ]
ALEX_PBE
agm004977635
La6PmNd2Y
data_[La24Pm4Nd8Y4] 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 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9154] _cell_length_b [15.4569] _cell_length_c [9.3361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4847] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La6PmNd2Y] _chemical_formula_sum '[La24 Pm4 Nd8 Y4]' _cell_volume [1430.8066] _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 8 0.0738 0.3495 0.4087 1 La La1 8 0.0748 0.1447 0.5959 1 La La2 8 0.2458 0.2809 0.8196 1 Pm Pm3 4 0.0000 0.4320 0.7500 1 Nd Nd4 8 0.2499 0.0453 0.9361 1 Y Y5 4 0.0000 0.0716 0.2500 1 ]
ALEX_PBE
agm005798710
Pm12YIr7
data_[Pm36Y3Ir21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.2597] _cell_length_b [15.2597] _cell_length_c [8.8974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm12YIr7] _chemical_formula_sum '[Pm36 Y3 Ir21]' _cell_volume [1794.2528] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0066 0.4316 0.3295 1 Pm Pm1 18 0.0426 0.1633 0.2931 1 Y Y2 3 0.0000 0.0000 0.0000 1 Ir Ir3 18 0.0481 0.1894 0.8972 1 Ir Ir4 3 -0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm002231947
Na2YTeO6
data_[Na6Y3Te3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6971] _cell_length_b [5.6971] _cell_length_c [14.0630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Na2YTeO6] _chemical_formula_sum '[Na6 Y3 Te3 O18]' _cell_volume [395.2887] _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 [ Na Na0 6 0.0000 0.0000 0.2557 1 Y Y1 3 0.0000 0.0000 0.0000 1 Te Te2 3 -0.0000 0.0000 0.5000 1 O O3 18 0.0281 0.5925 0.2455 1 ]
ALEX_PBE
agm005572811
Cs3Ga2Hg13
data_[Cs3Ga2Hg13] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.1442] _cell_length_b [7.1442] _cell_length_c [13.3429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Cs3Ga2Hg13] _chemical_formula_sum '[Cs3 Ga2 Hg13]' _cell_volume [589.7796] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.3282 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.3333 0.6667 0.0000 1 Hg Hg3 6 0.0000 0.5000 0.1497 1 Hg Hg4 4 0.3333 0.6667 0.3232 1 Hg Hg5 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm003981869
K2OsPt
data_[K6Os3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9922] _cell_length_b [2.9922] _cell_length_c [35.5284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [K2OsPt] _chemical_formula_sum '[K6 Os3 Pt3]' _cell_volume [275.4816] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.7668 1 K K1 3 0.0000 0.0000 0.9822 1 Os Os2 3 0.0000 0.0000 0.5131 1 Pt Pt3 3 0.0000 0.0000 0.2379 1 ]
ALEX_PBE
agm004980812
Nd6SmHo2Mg
data_[Nd24Sm4Ho8Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4085] _cell_length_b [13.7819] _cell_length_c [9.5013] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5958] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd6SmHo2Mg] _chemical_formula_sum '[Nd24 Sm4 Ho8 Mg4]' _cell_volume [1339.7113] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0544 0.3818 0.0959 1 Nd Nd1 8 0.0905 0.1683 0.9248 1 Nd Nd2 8 0.2484 0.2143 0.3287 1 Sm Sm3 4 0.0000 0.0648 0.2500 1 Ho Ho4 8 0.2340 0.0344 0.5946 1 Mg Mg5 4 0.0000 0.4023 0.7500 1 ]
MP
mp-554971
ZrFeF6
data_[Zr4Fe4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2137] _cell_length_b [8.2137] _cell_length_c [8.2137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrFeF6] _chemical_formula_sum '[Zr4 Fe4 F24]' _cell_volume [554.1419] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 F F2 24 0.0000 0.0000 0.2504 1 ]
ALEX_PBE
agm001390616
PrSmEuSc
data_[Pr4Sm4Eu4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0837] _cell_length_b [8.0837] _cell_length_c [8.0837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrSmEuSc] _chemical_formula_sum '[Pr4 Sm4 Eu4 Sc4]' _cell_volume [528.2414] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.2500 0.2500 0.7500 1 Eu Eu2 4 0.0000 0.0000 0.5000 1 Sc Sc3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004435109
KLiP2
data_[K2Li2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9052] _cell_length_b [9.3101] _cell_length_c [2.7812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KLiP2] _chemical_formula_sum '[K2 Li2 P4]' _cell_volume [152.9035] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.5000 1 Li Li1 2 0.0000 0.0000 0.5000 1 P P2 4 0.2500 0.2500 0.0000 1 ]
ALEX_PBE
agm003654072
CsIn4Se5
data_[Cs2In8Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [7.8926] _cell_length_b [11.8773] _cell_length_c [7.8476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CsIn4Se5] _chemical_formula_sum '[Cs2 In8 Se10]' _cell_volume [735.6525] _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 0.0000 0.0000 0.3746 1 In In1 4 0.0000 0.3191 0.5205 1 In In2 4 0.1873 0.5000 0.1187 1 Se Se3 8 0.2389 0.1903 0.7037 1 Se Se4 2 0.0000 0.5000 0.7149 1 ]
ALEX_PBE
agm005192196
CeAlSiOs
data_[Ce3Al3Si3Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1838] _cell_length_b [4.1838] _cell_length_c [15.2029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeAlSiOs] _chemical_formula_sum '[Ce3 Al3 Si3 Os3]' _cell_volume [230.4655] _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 0.1979 1 Al Al1 3 0.0000 0.0000 0.4054 1 Si Si2 3 0.0000 0.0000 0.9884 1 Os Os3 3 0.0000 0.0000 0.6824 1 ]
ALEX_PBE
agm005112879
KRb2H
data_[K3Rb6H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4798] _cell_length_b [4.4798] _cell_length_c [35.0702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KRb2H] _chemical_formula_sum '[K3 Rb6 H3]' _cell_volume [609.5047] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.4997 1 Rb Rb1 3 0.0000 0.0000 0.7160 1 Rb Rb2 3 0.0000 0.0000 0.9506 1 H H3 3 0.0000 0.0000 0.3336 1 ]
OQMD
1535031
Eu4TmAs3
data_[Eu4Tm1As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.2367] _cell_length_b [6.2367] _cell_length_c [6.2367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Eu4TmAs3] _chemical_formula_sum '[Eu4 Tm1 As3]' _cell_volume [242.5800] _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 [ Eu Eu0 3 0.0000 0.0000 0.5000 1 Eu Eu1 1 0.5000 0.5000 0.5000 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 As As3 3 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm004966589
Nd2Al6ZnAg
data_[Nd12Al36Zn6Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.3942] _cell_length_b [6.3942] _cell_length_c [36.3674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2Al6ZnAg] _chemical_formula_sum '[Nd12 Al36 Zn6 Ag6]' _cell_volume [1287.7162] _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 [ Nd Nd0 6 0.0000 0.0000 0.1390 1 Nd Nd1 6 0.0000 0.0000 0.3121 1 Al Al2 18 0.0521 0.5261 0.7236 1 Al Al3 18 0.0621 0.5310 0.8825 1 Zn Zn4 6 0.0000 0.0000 0.4205 1 Ag Ag5 3 -0.0000 -0.0000 0.5000 1 Ag Ag6 3 0.0000 0.0000 0.0000 1 ]
OQMD
1091017
DyBiPO
data_[Dy2Bi2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.9394] _cell_length_b [6.3968] _cell_length_c [6.1434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [DyBiPO] _chemical_formula_sum '[Dy2 Bi2 P2 O2]' _cell_volume [194.1091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.5000 0.3224 0.0355 1 Bi Bi1 2 0.0000 0.2521 0.4449 1 P P2 2 0.0000 0.1742 0.8936 1 O O3 2 0.5000 0.3795 0.3800 1 ]
ALEX_PBE
agm005195040
LaPrTmZn
data_[La1Pr1Tm1Zn1] 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 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6431] _cell_length_b [3.6431] _cell_length_c [8.8605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaPrTmZn] _chemical_formula_sum '[La1 Pr1 Tm1 Zn1]' _cell_volume [117.6004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0854 1 Pr Pr1 1 0.5000 0.5000 0.7752 1 Tm Tm2 1 0.5000 0.5000 0.3728 1 Zn Zn3 1 0.0000 0.0000 0.5514 1 ]
OQMD
517954
ThMgNp2
data_[Th4Mg4Np8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4834] _cell_length_b [7.4834] _cell_length_c [7.4834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThMgNp2] _chemical_formula_sum '[Th4 Mg4 Np8]' _cell_volume [419.0860] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Np Np2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm004561270
La2Tb2Sm4Dy
data_[La4Tb4Sm8Dy2] 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 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9958] _cell_length_b [3.6676] _cell_length_c [9.7206] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6786] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Tb2Sm4Dy] _chemical_formula_sum '[La4 Tb4 Sm8 Dy2]' _cell_volume [610.3414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1472 0.0000 0.6646 1 La La1 4 0.1654 0.5000 0.9986 1 Sm Sm2 4 0.0192 0.5000 0.3349 1 Sm Sm3 4 0.1859 0.0000 0.3353 1 Dy Dy4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005837895
SnBrCl4
data_[Sn2Br2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.6056] _cell_length_b [7.6056] _cell_length_c [9.8984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [SnBrCl4] _chemical_formula_sum '[Sn2 Br2 Cl8]' _cell_volume [572.5664] _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 [ Sn Sn0 2 0.0000 0.5000 0.7500 1 Br Br1 2 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.0903 0.2678 0.6150 1 ]
ALEX_SCAN
agm003189923
CdAg
data_[Cd4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.1011] _cell_length_b [4.1011] _cell_length_c [8.5710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CdAg] _chemical_formula_sum '[Cd4 Ag4]' _cell_volume [144.1560] _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 Ag Ag1 4 0.0000 0.0000 0.0000 1 ]
OQMD
405884
LuCu2Pd
data_[Lu4Cu8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2931] _cell_length_b [6.2931] _cell_length_c [6.2931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuCu2Pd] _chemical_formula_sum '[Lu4 Cu8 Pd4]' _cell_volume [249.2220] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004714382
Nd8SiS3Br4
data_[Nd24Si3S9Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2713] _cell_length_b [8.2713] _cell_length_c [21.9878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd8SiS3Br4] _chemical_formula_sum '[Nd24 Si3 S9 Br12]' _cell_volume [1302.7380] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 18 0.0063 0.5032 0.7662 1 Nd Nd1 6 0.0000 0.0000 0.2317 1 Si Si2 3 0.0000 0.0000 0.5000 1 S S3 9 0.0000 0.5000 0.5000 1 Br Br4 9 0.0000 0.5000 0.0000 1 Br Br5 3 -0.0000 -0.0000 0.0000 1 ]
ALEX_SCAN
agm001537554
KSc2TlIn
data_[K1Sc2Tl1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5058] _cell_length_b [5.5058] _cell_length_c [5.6156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KSc2TlIn] _chemical_formula_sum '[K1 Sc2 Tl1 In1]' _cell_volume [170.2330] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 In In3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003395066
La(InSn)2
data_[La4In8Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6712] _cell_length_b [25.4076] _cell_length_c [4.6493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La(InSn)2] _chemical_formula_sum '[La4 In8 Sn8]' _cell_volume [551.7970] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1486 0.2500 1 In In1 4 0.0000 0.0462 0.7500 1 In In2 4 0.0000 0.4535 0.7500 1 Sn Sn3 4 0.0000 0.2505 0.7500 1 Sn Sn4 4 0.0000 0.3553 0.2500 1 ]
ALEX_PBE
agm005266497
CdC2S2(N2Cl)2
data_[Cd2C4S4N8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [17.3367] _cell_length_b [5.7573] _cell_length_c [5.6739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [CdC2S2(N2Cl)2] _chemical_formula_sum '[Cd2 C4 S4 N8 Cl4]' _cell_volume [566.3208] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.4854 0.0887 1 C C1 4 0.2489 0.7654 0.8755 1 S S2 4 0.1031 0.7376 0.8551 1 N N3 4 0.1852 0.6684 0.9576 1 N N4 4 0.1899 0.1653 0.3186 1 Cl Cl5 2 0.0000 0.0477 0.0611 1 Cl Cl6 2 0.0000 0.4998 0.5276 1 ]
ALEX_PBE
agm005934407
Er8Ag2Ru
data_[Er16Ag4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.4885] _cell_length_b [15.7930] _cell_length_c [5.9511] _cell_angle_alpha [90.0000] _cell_angle_beta [122.0896] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Er8Ag2Ru] _chemical_formula_sum '[Er16 Ag4 Ru2]' _cell_volume [596.2820] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2293 0.3835 0.3490 1 Er Er1 4 0.2719 0.1142 0.7157 1 Er Er2 4 0.4962 0.3073 0.0147 1 Er Er3 2 0.2245 0.5000 0.8673 1 Er Er4 2 0.2689 0.0000 0.2337 1 Ag Ag5 4 0.4913 0.2173 0.5141 1 Ru Ru6 2 0.4953 0.5000 0.7123 1 ]
OQMD
1559035
AlFeRh
data_[Al2Fe2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.9264] _cell_length_b [2.9264] _cell_length_c [9.1565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AlFeRh] _chemical_formula_sum '[Al2 Fe2 Rh2]' _cell_volume [78.4149] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.6662 1 Fe Fe1 2 0.0000 0.0000 0.0029 1 Rh Rh2 2 0.0000 0.0000 0.3309 1 ]
ALEX_PBE
agm005011012
Tb2DyCdO
data_[Tb2Dy1Cd1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8128] _cell_length_b [4.8128] _cell_length_c [4.7863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2DyCdO] _chemical_formula_sum '[Tb2 Dy1 Cd1 O1]' _cell_volume [110.8655] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.0000 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004752392
CaLa(PPt)2
data_[Ca1La1P2Pt2] 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 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1587] _cell_length_b [4.1587] _cell_length_c [8.2982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaLa(PPt)2] _chemical_formula_sum '[Ca1 La1 P2 Pt2]' _cell_volume [124.2869] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.2455 1 Pt Pt3 2 0.3333 0.6667 0.7422 1 ]
OQMD
441939
U2AlGe
data_[U8Al4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0425] _cell_length_b [7.0425] _cell_length_c [7.0425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [U2AlGe] _chemical_formula_sum '[U8 Al4 Ge4]' _cell_volume [349.2843] _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 [ U U0 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001376532
AcTbInAu
data_[Ac4Tb4In4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7609] _cell_length_b [7.7609] _cell_length_c [7.7609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcTbInAu] _chemical_formula_sum '[Ac4 Tb4 In4 Au4]' _cell_volume [467.4462] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
QE_TB
JQE-620316
Mo2I
data_[Mo2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.0054] _cell_length_b [4.1618] _cell_length_c [5.2022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Mo2I] _chemical_formula_sum '[Mo2 I1]' _cell_volume [86.7188] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.0000 0.0000 0.0000 1 Mo Mo1 1 0.6000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.6000 1 ]
ALEX_PBE
agm005096342
RbScPtCl6
data_[Rb2Sc2Pt2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.2152] _cell_length_b [10.6982] _cell_length_c [7.4591] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6666] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [RbScPtCl6] _chemical_formula_sum '[Rb2 Sc2 Pt2 Cl12]' _cell_volume [570.6187] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.9545 0.0000 1 Sc Sc1 2 0.0000 0.3161 0.5000 1 Pt Pt2 2 0.0000 0.6706 0.5000 1 Cl Cl3 4 0.1356 0.1975 0.7537 1 Cl Cl4 4 0.1431 0.5107 0.6772 1 Cl Cl5 4 0.1887 0.8234 0.6555 1 ]
ALEX_PBE
agm001789638
TaReAsSe2
data_[Ta1Re1As1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8458] _cell_length_b [4.8458] _cell_length_c [4.8013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaReAsSe2] _chemical_formula_sum '[Ta1 Re1 As1 Se2]' _cell_volume [112.7443] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Re Re1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm003168932
Sc2AlIr
data_[Sc2Al1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5185] _cell_length_b [4.5185] _cell_length_c [3.3716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2AlIr] _chemical_formula_sum '[Sc2 Al1 Ir1]' _cell_volume [68.8369] _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 [ Sc Sc0 2 0.0000 0.5000 0.0000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001774939
ZrNbS2N
data_[Zr1Nb1S2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 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 [4.8571] _cell_length_b [4.8571] _cell_length_c [3.8818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrNbS2N] _chemical_formula_sum '[Zr1 Nb1 S2 N1]' _cell_volume [91.5744] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005585821
PmYPt10
data_[Pm1Y1Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4537] _cell_length_b [5.3958] _cell_length_c [9.2947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [PmYPt10] _chemical_formula_sum '[Pm1 Y1 Pt10]' _cell_volume [223.3650] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.5000 0.5000 1 Pt Pt2 4 0.5000 0.2504 0.2510 1 Pt Pt3 2 0.0000 0.0000 0.3353 1 Pt Pt4 2 0.0000 0.5000 0.1692 1 Pt Pt5 1 0.5000 0.0000 0.5000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001048134
LiCaN
data_[Li4Ca4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5660] _cell_length_b [3.5660] _cell_length_c [13.7563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LiCaN] _chemical_formula_sum '[Li4 Ca4 N4]' _cell_volume [151.4925] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.3333 0.6667 0.3814 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Ca Ca2 2 0.0000 0.0000 0.2500 1 N N3 4 0.3333 0.6667 0.8790 1 ]
ALEX_SCAN
agm001529304
ZnTe2PtC
data_[Zn1Te2Pt1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0172] _cell_length_b [5.0172] _cell_length_c [3.8897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnTe2PtC] _chemical_formula_sum '[Zn1 Te2 Pt1 C1]' _cell_volume [97.9135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Te Te1 2 0.0000 0.5000 0.0000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006069271
Cu5IrPt6
data_[Cu10Ir2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8970] _cell_length_b [7.4487] _cell_length_c [11.7028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cu5IrPt6] _chemical_formula_sum '[Cu10 Ir2 Pt12]' _cell_volume [339.7108] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.0000 0.3333 1 Cu Cu1 4 0.0000 0.5000 0.3334 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 Pt Pt4 8 0.0000 0.2515 0.1675 1 Pt Pt5 4 0.0000 0.2476 0.5000 1 ]
ALEX_PBE
agm005797626
Li2La3Al
data_[Li4La6Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.4388] _cell_length_b [5.4388] _cell_length_c [13.3261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2La3Al] _chemical_formula_sum '[Li4 La6 Al2]' _cell_volume [341.3781] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.6704 1 Li Li1 1 0.0000 0.0000 0.0000 1 Li Li2 1 0.0000 0.0000 0.5000 1 La La3 2 0.0000 0.0000 0.2456 1 La La4 2 0.3333 0.6667 0.9182 1 La La5 2 0.3333 0.6667 0.4126 1 Al Al6 2 0.3333 0.6667 0.1664 1 ]
ALEX_SCAN
agm002638916
Si2BRu
data_[Si8B4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7204] _cell_length_b [5.7204] _cell_length_c [5.7204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Si2BRu] _chemical_formula_sum '[Si8 B4 Ru4]' _cell_volume [187.1850] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 8 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004186317
SeBr3
data_[Se1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7445] _cell_length_b [3.7445] _cell_length_c [8.7436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SeBr3] _chemical_formula_sum '[Se1 Br3]' _cell_volume [106.1721] _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 [ Se Se0 1 0.6667 0.3333 0.5000 1 Br Br1 2 0.0000 0.0000 0.2790 1 Br Br2 1 0.6667 0.3333 0.0000 1 ]
ALEX_PBE
agm005600189
Cs2HI
data_[Cs8H4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4855] _cell_length_b [20.1683] _cell_length_c [8.0356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cs2HI] _chemical_formula_sum '[Cs8 H4 I4]' _cell_volume [726.9405] _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 0.0000 1 Cs Cs1 4 0.0000 0.1829 0.7500 1 H H2 4 0.0000 0.4367 0.2500 1 I I3 4 0.0000 0.1644 0.2500 1 ]
ALEX_PBE
agm004502692
LiCa2(AlZn4)3
data_[Li3Ca6Al9Zn36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3636] _cell_length_b [9.3636] _cell_length_c [12.9295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiCa2(AlZn4)3] _chemical_formula_sum '[Li3 Ca6 Al9 Zn36]' _cell_volume [981.7486] _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 Ca Ca1 6 0.0000 0.0000 0.2871 1 Al Al2 9 0.0000 0.5000 0.5000 1 Zn Zn3 18 0.0195 0.5098 0.7075 1 Zn Zn4 18 0.0337 0.5168 0.1014 1 ]
ALEX_SCAN
agm001192258
KAu
data_[K4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5645] _cell_length_b [6.5645] _cell_length_c [6.5645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KAu] _chemical_formula_sum '[K4 Au4]' _cell_volume [282.8861] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.5000 1 ]
OQMD
1569524
YbHo2S3
data_[Yb1Ho2S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9100] _cell_length_b [3.9100] _cell_length_c [9.5751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [YbHo2S3] _chemical_formula_sum '[Yb1 Ho2 S3]' _cell_volume [126.7712] _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 [ Yb Yb0 1 0.0000 0.0000 0.5000 1 Ho Ho1 2 0.3333 0.6667 0.1568 1 S S2 2 0.3333 0.6667 0.6710 1 S S3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004551800
LaEr2(AlGa)2
data_[La3Er6Al6Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4251] _cell_length_b [4.4251] _cell_length_c [29.8283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaEr2(AlGa)2] _chemical_formula_sum '[La3 Er6 Al6 Ga6]' _cell_volume [505.8265] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Er Er1 6 0.0000 0.0000 0.1305 1 Al Al2 6 0.0000 0.0000 0.4010 1 Ga Ga3 6 0.0000 0.0000 0.2506 1 ]
ALEX_PBE
agm005554128
Pa2Zn2Ga3
data_[Pa8Zn8Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3915] _cell_length_b [18.4942] _cell_length_c [6.7581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pa2Zn2Ga3] _chemical_formula_sum '[Pa8 Zn8 Ga12]' _cell_volume [548.8832] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.3441 0.7500 1 Pa Pa1 4 0.0000 0.4533 0.2500 1 Zn Zn2 8 0.0000 0.1859 0.5605 1 Ga Ga3 8 0.0000 0.0613 0.0667 1 Ga Ga4 4 0.0000 0.2815 0.2500 1 ]
ALEX_PBE
agm002863978
NaAl2I
data_[Na4Al8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.8801] _cell_length_b [8.8801] _cell_length_c [5.9450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NaAl2I] _chemical_formula_sum '[Na4 Al8 I4]' _cell_volume [468.7991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Al Al1 8 0.2452 0.2500 0.1250 1 I I2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004538264
Ac2ScSb3Rh4
data_[Ac2Sc1Sb3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5152] _cell_length_b [4.5152] _cell_length_c [11.1098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2ScSb3Rh4] _chemical_formula_sum '[Ac2 Sc1 Sb3 Rh4]' _cell_volume [226.4980] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.2427 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.8724 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.6348 1 Rh Rh5 1 0.0000 0.0000 0.0000 1 Rh Rh6 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001764252
AgP2SCl
data_[Ag1P2S1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6036] _cell_length_b [4.6036] _cell_length_c [4.9291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgP2SCl] _chemical_formula_sum '[Ag1 P2 S1 Cl1]' _cell_volume [104.4634] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.5000 1 P P1 2 0.0000 0.5000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005145740
NaSm2BiO5
data_[Na4Sm8Bi4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.7836] _cell_length_b [6.7836] _cell_length_c [12.8046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [NaSm2BiO5] _chemical_formula_sum '[Na4 Sm8 Bi4 O20]' _cell_volume [589.2387] _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 0.2500 1 Sm Sm1 8 0.1776 0.6776 0.5000 1 Bi Bi2 4 0.0000 0.5000 0.2500 1 O O3 16 0.1498 0.3502 0.3816 1 O O4 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002356246
Dy3In3CoSi2
data_[Dy3In3Co1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2054] _cell_length_b [7.2054] _cell_length_c [4.2208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Dy3In3CoSi2] _chemical_formula_sum '[Dy3 In3 Co1 Si2]' _cell_volume [189.7743] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 0.0000 0.5978 0.0000 1 In In1 3 0.0000 0.2429 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 Si Si3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE
agm003313790
Sn2Hg2Pd5
data_[Sn8Hg8Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [16.5059] _cell_length_b [7.5118] _cell_length_c [5.7359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Sn2Hg2Pd5] _chemical_formula_sum '[Sn8 Hg8 Pd20]' _cell_volume [711.1916] _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 [ Sn Sn0 8 0.1510 0.5126 0.1244 1 Hg Hg1 4 0.0000 0.0000 0.9531 1 Hg Hg2 4 0.2500 0.0931 0.1209 1 Pd Pd3 8 0.0784 0.6965 0.7880 1 Pd Pd4 8 0.0956 0.2034 0.2825 1 Pd Pd5 4 0.2500 0.7436 0.3721 1 ]
ALEX_SCAN
agm004325884
MnReRh2
data_[Mn1Re1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6543] _cell_length_b [4.2011] _cell_length_c [4.6589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MnReRh2] _chemical_formula_sum '[Mn1 Re1 Rh2]' _cell_volume [51.9512] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.0000 0.5385 1 Re Re1 1 0.5000 0.5000 0.2198 1 Rh Rh2 1 0.0000 0.0000 0.0400 1 Rh Rh3 1 0.0000 0.5000 0.7017 1 ]
ALEX_PBE
agm004515795
Y2Be4GaPt3
data_[Y2Be4Ga1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9870] _cell_length_b [3.9870] _cell_length_c [9.7269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Y2Be4GaPt3] _chemical_formula_sum '[Y2 Be4 Ga1 Pt3]' _cell_volume [154.6178] _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 0.5000 0.7517 1 Be Be1 2 0.0000 0.5000 0.3634 1 Be Be2 1 0.0000 0.0000 0.0000 1 Be Be3 1 0.5000 0.5000 0.0000 1 Ga Ga4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.1213 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
MP
mp-1222034
MgAg4
data_[Mg3Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0152] _cell_length_b [3.0152] _cell_length_c [34.9420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgAg4] _chemical_formula_sum '[Mg3 Ag12]' _cell_volume [275.1168] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.0000 1 Ag Ag1 6 0.0000 0.0000 0.1999 1 Ag Ag2 6 0.0000 0.0000 0.3993 1 ]
ALEX_PBE
agm004271542
Fe2SiRu
data_[Fe4Si2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9235] _cell_length_b [7.3895] _cell_length_c [2.6767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Fe2SiRu] _chemical_formula_sum '[Fe4 Si2 Ru2]' _cell_volume [97.3859] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.2500 0.2500 0.0000 1 Si Si1 2 0.0000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003728410
SrPdAu3
data_[Sr4Pd4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.7726] _cell_length_b [6.7726] _cell_length_c [12.2452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SrPdAu3] _chemical_formula_sum '[Sr4 Pd4 Au12]' _cell_volume [486.4167] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Sr Sr1 2 0.3333 0.6667 0.2500 1 Pd Pd2 4 0.3333 0.6667 0.6425 1 Au Au3 6 0.0000 0.5000 0.0000 1 Au Au4 6 0.1339 0.2678 0.7500 1 ]
ALEX_PBE
agm003651634
TbHo5Hg4
data_[Tb1Ho5Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6619] _cell_length_b [3.6619] _cell_length_c [20.0440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbHo5Hg4] _chemical_formula_sum '[Tb1 Ho5 Hg4]' _cell_volume [268.7801] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Ho Ho1 2 0.5000 0.5000 0.1228 1 Ho Ho2 2 0.5000 0.5000 0.3123 1 Ho Ho3 1 0.5000 0.5000 0.5000 1 Hg Hg4 2 0.0000 0.0000 0.2156 1 Hg Hg5 2 0.0000 0.0000 0.4054 1 ]
ALEX_PBE
agm004901661
RbUNb2O8
data_[Rb2U2Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2937] _cell_length_b [6.5087] _cell_length_c [7.7888] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2169] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbUNb2O8] _chemical_formula_sum '[Rb2 U2 Nb4 O16]' _cell_volume [447.5348] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 U U1 2 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.0602 0.5000 0.2138 1 O O3 8 0.0133 0.2473 0.3041 1 O O4 4 0.1367 0.5000 0.0083 1 O O5 4 0.2270 0.0000 0.6173 1 ]
ALEX_PBE
agm004911856
CsSrPb2F8
data_[Cs1Sr1Pb2F8] 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 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2231] _cell_length_b [6.2494] _cell_length_c [8.3506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CsSrPb2F8] _chemical_formula_sum '[Cs1 Sr1 Pb2 F8]' _cell_volume [220.3882] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Sr Sr1 1 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.5000 0.5000 0.2480 1 F F3 4 0.0000 0.2827 0.2208 1 F F4 2 0.5000 0.2401 0.0000 1 F F5 2 0.5000 0.3038 0.5000 1 ]
OQMD
488886
ScNb2Tc
data_[Sc4Nb8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5271] _cell_length_b [6.5271] _cell_length_c [6.5271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScNb2Tc] _chemical_formula_sum '[Sc4 Nb8 Tc4]' _cell_volume [278.0689] _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 4 0.0000 0.0000 0.5000 1 Nb Nb1 8 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001209266
LaIn2Sn
data_[La1In2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7199] _cell_length_b [4.7199] _cell_length_c [4.9334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaIn2Sn] _chemical_formula_sum '[La1 In2 Sn1]' _cell_volume [109.9006] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 ]
OQMD
1261022
Ba2VAgS6
data_[Ba8V4Ag4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.7595] _cell_length_b [9.7595] _cell_length_c [9.7595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2VAgS6] _chemical_formula_sum '[Ba8 V4 Ag4 S24]' _cell_volume [929.5816] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 S S3 24 0.0000 0.0000 0.2607 1 ]
ALEX_PBE
agm006040825
K8VSe6
data_[K16V2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [9.3603] _cell_length_b [8.5855] _cell_length_c [13.5446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [K8VSe6] _chemical_formula_sum '[K16 V2 Se12]' _cell_volume [1088.4845] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1962 0.0177 0.8407 1 K K1 4 0.2281 0.5729 0.7864 1 K K2 4 0.2296 0.8321 0.1032 1 K K3 2 0.0000 0.3682 0.9848 1 K K4 2 0.0000 0.4753 0.5335 1 V V5 2 0.0000 0.8613 0.4767 1 Se Se6 4 0.2059 0.7959 0.5710 1 Se Se7 2 0.0000 0.1281 0.4285 1 Se Se8 2 0.0000 0.2947 0.7436 1 Se Se9 2 0.0000 0.7127 0.3279 1 Se Se10 2 0.0000 0.7373 0.9385 1 ]
ALEX_PBE
agm005994298
Zr2TiCl8
data_[Zr4Ti2Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.1634] _cell_length_b [7.0814] _cell_length_c [6.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5886] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr2TiCl8] _chemical_formula_sum '[Zr4 Ti2 Cl16]' _cell_volume [635.3420] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2331 0.0000 0.1644 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.1298 0.2517 0.9390 1 Cl Cl3 4 0.0848 0.0000 0.3424 1 Cl Cl4 4 0.1621 0.5000 0.5128 1 ]
ALEX_PBE
agm002571347
LaPIr3
data_[La1P1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5557] _cell_length_b [4.5557] _cell_length_c [4.5557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaPIr3] _chemical_formula_sum '[La1 P1 Ir3]' _cell_volume [94.5515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Ir Ir2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004576048
Ac2Cr2AgN6
data_[Ac2Cr2Ag1N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4979] _cell_length_b [6.1427] _cell_length_c [6.9823] _cell_angle_alpha [97.7234] _cell_angle_beta [111.0821] _cell_angle_gamma [111.2258] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ac2Cr2AgN6] _chemical_formula_sum '[Ac2 Cr2 Ag1 N6]' _cell_volume [195.3728] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.4284 0.7915 0.2056 1 Cr Cr1 2 0.0936 0.1385 0.1866 1 Ag Ag2 1 0.0000 0.5000 0.5000 1 N N3 2 0.0546 0.4081 0.2216 1 N N4 2 0.2326 0.0431 0.3951 1 N N5 2 0.2725 0.1066 0.0172 1 ]
ALEX_PBE
agm003551808
InAg4Au3
data_[In2Ag8Au6] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.3688] _cell_length_b [3.1157] _cell_length_c [4.9289] _cell_angle_alpha [90.0000] _cell_angle_beta [93.1894] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [InAg4Au3] _chemical_formula_sum '[In2 Ag8 Au6]' _cell_volume [296.9864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.0000 1 Ag Ag1 4 0.1268 0.5000 0.3765 1 Ag Ag2 4 0.1277 0.0000 0.8746 1 Au Au3 4 0.2494 0.0000 0.2500 1 Au Au4 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001668133
TcSn2SbBr
data_[Tc1Sn2Sb1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2255] _cell_length_b [5.2255] _cell_length_c [5.1015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcSn2SbBr] _chemical_formula_sum '[Tc1 Sn2 Sb1 Br1]' _cell_volume [139.2987] _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 [ Tc Tc0 1 0.0000 0.0000 0.0000 1 Sn Sn1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.5000 0.5000 0.5000 1 ]
QE_TB
JQE-32668
AgN3
data_[Ag1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [2.7820] _cell_length_b [3.5595] _cell_length_c [4.6193] _cell_angle_alpha [75.5852] _cell_angle_beta [87.8811] _cell_angle_gamma [74.6889] _symmetry_Int_Tables_number [1] _chemical_formula_structural [AgN3] _chemical_formula_sum '[Ag1 N3]' _cell_volume [42.7096] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5937 0.6114 0.8576 1 N N1 1 0.0007 0.9911 0.0159 1 N N2 1 0.1579 0.1189 0.4097 1 N N3 1 0.9248 0.4172 0.4185 1 ]
ALEX_PBE
agm001342460
ThInCuAu
data_[Th4In4Cu4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0419] _cell_length_b [7.0419] _cell_length_c [7.0419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThInCuAu] _chemical_formula_sum '[Th4 In4 Cu4 Au4]' _cell_volume [349.2005] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001133153
Lu2GaAg
data_[Lu2Ga1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4872] _cell_length_b [3.4872] _cell_length_c [7.2434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Lu2GaAg] _chemical_formula_sum '[Lu2 Ga1 Ag1]' _cell_volume [88.0858] _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 [ Lu Lu0 2 0.5000 0.5000 0.2478 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001965495
Nb2FeMo
data_[Nb6Fe3Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0678] _cell_length_b [3.0678] _cell_length_c [24.2268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nb2FeMo] _chemical_formula_sum '[Nb6 Fe3 Mo3]' _cell_volume [197.4607] _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 6 0.0000 0.0000 0.2532 1 Fe Fe1 3 0.0000 0.0000 0.0000 1 Mo Mo2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003819412
SrRh3
data_[Sr1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9187] _cell_length_b [3.7747] _cell_length_c [6.7132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrRh3] _chemical_formula_sum '[Sr1 Rh3]' _cell_volume [73.9608] _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 0.0000 1 Rh Rh1 2 0.5000 0.5000 0.3073 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003525801
Ag2BiF8
data_[Ag4Bi2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6593] _cell_length_b [3.9441] _cell_length_c [5.4567] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0640] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag2BiF8] _chemical_formula_sum '[Ag4 Bi2 F16]' _cell_volume [307.3260] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.1652 0.0000 0.6192 1 Bi Bi1 2 0.0000 0.5000 0.0000 1 F F2 4 0.0289 0.0000 0.8064 1 F F3 4 0.0821 0.5000 0.3864 1 F F4 4 0.1401 0.5000 0.9464 1 F F5 4 0.2428 0.0000 0.3306 1 ]
ALEX_PBE
agm005207453
TbPaNiIr
data_[Tb2Pa2Ni2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1017] _cell_length_b [3.6974] _cell_length_c [11.2070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TbPaNiIr] _chemical_formula_sum '[Tb2 Pa2 Ni2 Ir2]' _cell_volume [169.9601] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.5000 0.0000 0.1437 1 Pa Pa1 2 0.0000 0.0000 0.8779 1 Ni Ni2 2 0.0000 0.0000 0.5729 1 Ir Ir3 2 0.5000 0.0000 0.4055 1 ]