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8.78k
ALEX_PBE
agm002524138
La3MgHg
data_[La3Mg1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8467] _cell_length_b [5.8467] _cell_length_c [5.8467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La3MgHg] _chemical_formula_sum '[La3 Mg1 Hg1]' _cell_volume [199.8631] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004864496
NdEr(UP2)2
data_[Nd1Er1U2P4] 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 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8889] _cell_length_b [3.9764] _cell_length_c [7.0079] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1313] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdEr(UP2)2] _chemical_formula_sum '[Nd1 Er1 U2 P4]' _cell_volume [181.3638] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.0000 1 Er Er1 1 0.0000 0.0000 0.0000 1 U U2 1 0.0000 0.5000 0.5000 1 U U3 1 0.5000 0.0000 0.5000 1 P P4 2 0.2398 0.0000 0.7378 1 P P5 2 0.2464 0.5000 0.2572 1 ]
ALEX_PBE
agm003761581
Na5TlHg
data_[Na10Tl2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [8.7776] _cell_length_b [11.9299] _cell_length_c [5.9747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Na5TlHg] _chemical_formula_sum '[Na10 Tl2 Hg2]' _cell_volume [625.6435] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.2475 0.9713 1 Na Na1 4 0.1783 0.0000 0.5758 1 Na Na2 2 0.0000 0.5000 0.3991 1 Tl Tl3 2 0.0000 0.5000 0.8857 1 Hg Hg4 2 0.0000 0.0000 0.0904 1 ]
ALEX_SCAN
agm004217785
YTlAs2
data_[Y3Tl3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1387] _cell_length_b [4.1387] _cell_length_c [20.0198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YTlAs2] _chemical_formula_sum '[Y3 Tl3 As6]' _cell_volume [296.9731] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Tl Tl1 3 -0.0000 -0.0000 0.5000 1 As As2 6 0.0000 0.0000 0.2533 1 ]
QE_TB
JQE-264949
BeTl2
data_[Be3Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5070] _cell_length_b [4.5070] _cell_length_c [11.6412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeTl2] _chemical_formula_sum '[Be3 Tl6]' _cell_volume [204.7869] _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 [ Be Be0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 6 0.0000 0.0000 0.2537 1 ]
ALEX_PBE
agm002109573
NaGaNi
data_[Na2Ga2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9674] _cell_length_b [3.9674] _cell_length_c [7.1365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NaGaNi] _chemical_formula_sum '[Na2 Ga2 Ni2]' _cell_volume [112.3284] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.8464 1 Ga Ga1 2 0.0000 0.5000 0.3107 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005039629
LiInGaI3
data_[Li2In2Ga2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.7472] _cell_length_b [4.6856] _cell_length_c [10.4638] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2933] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiInGaI3] _chemical_formula_sum '[Li2 In2 Ga2 I6]' _cell_volume [468.6454] _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 0.4111 0.2500 0.4006 1 In In1 2 0.3192 0.2500 0.7947 1 Ga Ga2 2 0.1559 0.7500 0.1451 1 I I3 2 0.0775 0.7500 0.8371 1 I I4 2 0.3043 0.7500 0.4871 1 I I5 2 0.3961 0.2500 0.1337 1 ]
ALEX_PBE
agm004459554
BaP
data_[Ba8P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.7601] _cell_length_b [10.7601] _cell_length_c [6.3304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [BaP] _chemical_formula_sum '[Ba8 P8]' _cell_volume [732.9333] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1194 0.6194 0.5000 1 Ba Ba1 4 0.1975 0.3025 0.0000 1 P P2 4 0.0707 0.5707 0.0000 1 P P3 4 0.1751 0.3249 0.5000 1 ]
ALEX_PBE
agm005567099
Ni5(IrW)2
data_[Ni5Ir2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.5258] _cell_length_b [4.5916] _cell_length_c [5.8841] _cell_angle_alpha [83.3156] _cell_angle_beta [75.1170] _cell_angle_gamma [80.4344] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ni5(IrW)2] _chemical_formula_sum '[Ni5 Ir2 W2]' _cell_volume [116.1807] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.1035 0.2256 0.5597 1 Ni Ni1 2 0.2207 0.4356 0.1085 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Ir Ir3 2 0.3287 0.6768 0.6764 1 W W4 2 0.4379 0.8808 0.2372 1 ]
ALEX_SCAN
agm003267098
KSr8
data_[K2Sr16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [12.6680] _cell_length_b [12.6680] _cell_length_c [5.9563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KSr8] _chemical_formula_sum '[K2 Sr16]' _cell_volume [955.8708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Sr Sr1 8 0.0000 0.3357 0.0000 1 Sr Sr2 8 0.1688 0.8312 0.5000 1 ]
ALEX_PBE
agm005536623
Cd11Au4
data_[Cd22Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [10.6451] _cell_length_b [10.6451] _cell_length_c [5.5620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Cd11Au4] _chemical_formula_sum '[Cd22 Au8]' _cell_volume [630.2733] _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 8 0.0578 0.7245 0.5000 1 Cd Cd1 8 0.1893 0.1893 0.2498 1 Cd Cd2 4 0.1005 0.8995 0.0000 1 Cd Cd3 2 0.0000 0.0000 0.5000 1 Au Au4 8 0.0362 0.6380 0.0000 1 ]
ALEX_PBE
agm004984670
Pm2CoH6Au
data_[Pm4Co2H12Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.2207] _cell_length_b [5.3287] _cell_length_c [7.5058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm2CoH6Au] _chemical_formula_sum '[Pm4 Co2 H12 Au2]' _cell_volume [208.8109] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.2515 1 Co Co1 2 0.0000 0.5000 0.0000 1 H H2 8 0.2190 0.2882 0.0000 1 H H3 4 0.0000 0.5000 0.2145 1 Au Au4 2 0.0000 0.5000 0.5000 1 ]
MP
mp-767297
MnH8C2S2(NO2)2
data_[Mn2H16C4S4N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0683] _cell_length_b [9.2096] _cell_length_c [7.6560] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1097] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MnH8C2S2(NO2)2] _chemical_formula_sum '[Mn2 H16 C4 S4 N4 O8]' _cell_volume [519.2564] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.5000 0.0000 0.0000 1 H H1 4 0.1713 0.6215 0.4554 1 H H2 4 0.2508 0.5570 0.6612 1 H H3 4 0.2983 0.5389 0.1066 1 H H4 4 0.3733 0.6965 0.1735 1 C C5 4 0.2245 0.2151 0.3607 1 S S6 4 0.0958 0.0709 0.3178 1 N N7 4 0.3189 0.1814 0.8945 1 O O8 4 0.2848 0.6174 0.5735 1 O O9 4 0.3938 0.5931 0.2096 1 ]
ALEX_PBE
agm005996173
ErPb4F10
data_[Er2Pb8F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.1493] _cell_length_b [9.1493] _cell_length_c [6.2127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [ErPb4F10] _chemical_formula_sum '[Er2 Pb8 F20]' _cell_volume [520.0586] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Pb Pb1 8 0.1013 0.7008 0.5000 1 F F2 16 0.0958 0.1831 0.2129 1 F F3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004909647
CsVCd2F8
data_[Cs1V1Cd2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3486] _cell_length_b [5.4418] _cell_length_c [7.8899] _cell_angle_alpha [76.9100] _cell_angle_beta [78.7490] _cell_angle_gamma [78.0403] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsVCd2F8] _chemical_formula_sum '[Cs1 V1 Cd2 F8]' _cell_volume [216.1604] _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 V V1 1 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.4523 0.4492 0.7383 1 F F3 2 0.1619 0.7465 0.1935 1 F F4 2 0.2279 0.8042 0.8260 1 F F5 2 0.2578 0.2178 0.9740 1 F F6 2 0.3802 0.3070 0.5105 1 ]
ALEX_PBE
agm003299241
Ba5Li
data_[Ba20Li4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.0618] _cell_length_b [9.0618] _cell_length_c [16.8400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ba5Li] _chemical_formula_sum '[Ba20 Li4]' _cell_volume [1382.8363] _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 16 0.1622 0.3378 0.3587 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 Li Li2 4 0.0000 0.0000 0.2500 1 ]
JARVIS-DFT
JVASP-154442
YB2Ru
data_[Y4B8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9183] _cell_length_b [5.3108] _cell_length_c [6.3761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YB2Ru] _chemical_formula_sum '[Y4 B8 Ru4]' _cell_volume [200.4063] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0112 0.7500 0.1626 1 B B1 8 0.1289 0.0854 0.4627 1 Ru Ru2 4 0.1843 0.7500 0.6831 1 ]
ALEX_PBE
agm004400020
AsPtAu2
data_[As3Pt3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9995] _cell_length_b [2.9995] _cell_length_c [27.1896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AsPtAu2] _chemical_formula_sum '[As3 Pt3 Au6]' _cell_volume [211.8474] _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 [ As As0 3 -0.0000 -0.0000 0.0000 1 Pt Pt1 3 0.0000 0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2505 1 ]
ALEX_SCAN
agm003867974
InMo2Ir
data_[In1Mo2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7884] _cell_length_b [4.1857] _cell_length_c [5.4372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [InMo2Ir] _chemical_formula_sum '[In1 Mo2 Ir1]' _cell_volume [63.4610] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.0000 0.0000 1 Mo Mo1 2 0.0000 0.5000 0.2661 1 Ir Ir2 1 0.5000 0.0000 0.5000 1 ]
ALEX_PBE
agm004500931
Ba2Li(NiH4)3
data_[Ba6Li3Ni9H36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.3201] _cell_length_b [6.3201] _cell_length_c [14.8333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2Li(NiH4)3] _chemical_formula_sum '[Ba6 Li3 Ni9 H36]' _cell_volume [513.1159] _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 [ Ba Ba0 6 0.0000 0.0000 0.3827 1 Li Li1 3 0.0000 0.0000 0.0000 1 Ni Ni2 9 0.0000 0.5000 0.5000 1 H H3 18 0.0221 0.5110 0.6042 1 H H4 18 0.0821 0.5410 0.8403 1 ]
ALEX_PBE
agm001405099
PrSmThIn
data_[Pr4Sm4Th4In4] 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 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8783] _cell_length_b [7.8783] _cell_length_c [7.8783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrSmThIn] _chemical_formula_sum '[Pr4 Sm4 Th4 In4]' _cell_volume [488.9954] _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 0.7500 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Th Th2 4 0.0000 0.0000 0.5000 1 In In3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004110415
MgIn2P
data_[Mg1In2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1265] _cell_length_b [4.8808] _cell_length_c [6.0530] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0880] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MgIn2P] _chemical_formula_sum '[Mg1 In2 P1]' _cell_volume [89.9674] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.5000 0.0000 1 In In1 2 0.3517 0.0000 0.7390 1 P P2 1 0.0000 0.5000 0.5000 1 ]
OQMD
328192
MgNp
data_[Mg3Np3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9207] _cell_length_b [2.9207] _cell_length_c [17.1266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgNp] _chemical_formula_sum '[Mg3 Np3]' _cell_volume [126.5211] _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 Np Np1 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm004885076
CsTc2SbO8
data_[Cs3Tc6Sb3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.5168] _cell_length_b [5.5168] _cell_length_c [28.5388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [CsTc2SbO8] _chemical_formula_sum '[Cs3 Tc6 Sb3 O24]' _cell_volume [752.2045] _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 [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Tc Tc1 6 0.0000 0.0000 0.2395 1 Sb Sb2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0067 0.3865 0.8839 1 O O4 6 0.0000 0.0000 0.3010 1 ]
ALEX_PBE
agm001644234
CsSrLa2Os
data_[Cs1Sr1La2Os1] 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 La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6694] _cell_length_b [5.6694] _cell_length_c [6.4766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsSrLa2Os] _chemical_formula_sum '[Cs1 Sr1 La2 Os1]' _cell_volume [208.1702] _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 0.5000 0.5000 0.5000 1 La La2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm001516993
CoTeOsN2
data_[Co1Te1Os1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6373] _cell_length_b [3.6373] _cell_length_c [5.9088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoTeOsN2] _chemical_formula_sum '[Co1 Te1 Os1 N2]' _cell_volume [78.1743] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005773656
Li6Al2Tl
data_[Li18Al6Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0038] _cell_length_b [8.0038] _cell_length_c [8.2401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li6Al2Tl] _chemical_formula_sum '[Li18 Al6 Tl3]' _cell_volume [457.1529] _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 18 0.0000 0.3312 0.5000 1 Al Al1 6 0.0000 0.0000 0.3401 1 Tl Tl2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004700664
Ba3PmTm3Te8
data_[Ba9Pm3Tm9Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9630] _cell_length_b [8.9630] _cell_length_c [23.8318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba3PmTm3Te8] _chemical_formula_sum '[Ba9 Pm3 Tm9 Te24]' _cell_volume [1658.0511] _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 [ Ba Ba0 9 0.0000 0.5000 0.0000 1 Pm Pm1 3 0.0000 0.0000 0.5000 1 Tm Tm2 9 0.0000 0.5000 0.5000 1 Te Te3 18 0.0139 0.5069 0.7607 1 Te Te4 6 0.0000 0.0000 0.2373 1 ]
ALEX_PBE
agm001131892
Eu2HgH
data_[Eu2Hg1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4906] _cell_length_b [3.4906] _cell_length_c [7.8027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Eu2HgH] _chemical_formula_sum '[Eu2 Hg1 H1]' _cell_volume [95.0713] _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 2 0.5000 0.5000 0.2180 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002659348
BaInCl2
data_[Ba4In4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8275] _cell_length_b [7.8275] _cell_length_c [7.8275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaInCl2] _chemical_formula_sum '[Ba4 In4 Cl8]' _cell_volume [479.5813] _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 In In1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm003661592
Na(Cd2In3)2
data_[Na1Cd4In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [8.6426] _cell_length_b [8.6426] _cell_length_c [4.6690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Na(Cd2In3)2] _chemical_formula_sum '[Na1 Cd4 In6]' _cell_volume [302.0253] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Cd Cd1 3 0.4031 0.2016 0.5000 1 Cd Cd2 1 0.3333 0.6667 0.0000 1 In In3 3 0.1957 0.3914 0.5000 1 In In4 3 0.5320 0.0640 0.0000 1 ]
ALEX_PBE
agm005046485
LaAlInPd3
data_[La4Al4In4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.0654] _cell_length_b [12.4494] _cell_length_c [5.9354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaAlInPd3] _chemical_formula_sum '[La4 Al4 In4 Pd12]' _cell_volume [522.0741] _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 0.3032 0.7500 1 Al Al1 4 0.0000 0.3777 0.2500 1 In In2 4 0.0000 0.0472 0.7500 1 Pd Pd3 8 0.1957 0.5000 0.0000 1 Pd Pd4 4 0.0000 0.1797 0.2500 1 ]
ALEX_SCAN
agm002301335
SmMnO4
data_[Sm4Mn4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.2143] _cell_length_b [7.2143] _cell_length_c [6.2643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [SmMnO4] _chemical_formula_sum '[Sm4 Mn4 O16]' _cell_volume [326.0344] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1795 0.3267 1 ]
ALEX_PBE
agm004527373
Nd2Sn4IrRh3
data_[Nd2Sn4Ir1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4960] _cell_length_b [4.4960] _cell_length_c [10.7710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2Sn4IrRh3] _chemical_formula_sum '[Nd2 Sn4 Ir1 Rh3]' _cell_volume [217.7216] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.7527 1 Sn Sn1 2 0.0000 0.5000 0.1309 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 Ir Ir4 1 0.0000 0.0000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.3692 1 Rh Rh6 1 0.5000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002496718
Rb3CuH
data_[Rb3Cu1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6102] _cell_length_b [5.6102] _cell_length_c [5.6102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3CuH] _chemical_formula_sum '[Rb3 Cu1 H1]' _cell_volume [176.5731] _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 3 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001670271
SrY2CoPb
data_[Sr1Y2Co1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2355] _cell_length_b [5.2355] _cell_length_c [5.5130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrY2CoPb] _chemical_formula_sum '[Sr1 Y2 Co1 Pb1]' _cell_volume [151.1119] _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 Y Y1 2 0.0000 0.5000 0.0000 1 Co Co2 1 0.5000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
OQMD
1533648
Be5PdCl
data_[Be10Pd2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.8751] _cell_length_b [6.1154] _cell_length_c [5.8687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Be5PdCl] _chemical_formula_sum '[Be10 Pd2 Cl2]' _cell_volume [174.9644] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.3186 0.1388 1 Be Be1 4 0.2284 0.5000 0.4555 1 Be Be2 2 0.0000 0.0000 0.2888 1 Pd Pd3 2 0.0000 0.5000 0.7966 1 Cl Cl4 2 0.0000 0.0000 0.6953 1 ]
OQMD
1619841
Er2Ga4CoPd
data_[Er4Ga8Co2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [6.6998] _cell_length_b [4.2281] _cell_length_c [10.0109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Er2Ga4CoPd] _chemical_formula_sum '[Er4 Ga8 Co2 Pd2]' _cell_volume [283.5816] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0758 1 Er Er1 2 0.5000 0.0000 0.9210 1 Ga Ga2 4 0.1891 0.0000 0.3636 1 Ga Ga3 4 0.2948 0.0000 0.6383 1 Co Co4 2 0.0000 0.0000 0.7930 1 Pd Pd5 2 0.5000 0.0000 0.2064 1 ]
ALEX_PBE
agm006008604
Sm4GeSe3
data_[Sm8Ge2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.4171] _cell_length_b [11.8967] _cell_length_c [4.1968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm4GeSe3] _chemical_formula_sum '[Sm8 Ge2 Se6]' _cell_volume [420.2532] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.2437 0.0000 1 Sm Sm1 4 0.2408 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.2500 0.2500 0.5000 1 Se Se4 2 0.0000 0.5000 0.0000 1 ]
OQMD
1077601
MgPRuO
data_[Mg2P2Ru2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6386] _cell_length_b [3.6386] _cell_length_c [7.8196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [MgPRuO] _chemical_formula_sum '[Mg2 P2 Ru2 O2]' _cell_volume [103.5236] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.7299 1 Ru Ru2 2 0.0000 0.5000 0.1594 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001808707
TiCoSbTe2
data_[Ti1Co1Sb1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1258] _cell_length_b [5.1258] _cell_length_c [4.6927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiCoSbTe2] _chemical_formula_sum '[Ti1 Co1 Sb1 Te2]' _cell_volume [123.2930] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004402341
Zr2HgRh
data_[Zr2Hg1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3969] _cell_length_b [3.3969] _cell_length_c [6.9348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Zr2HgRh] _chemical_formula_sum '[Zr2 Hg1 Rh1]' _cell_volume [80.0199] _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 0.0000 0.0000 0.9629 1 Zr Zr1 1 0.5000 0.5000 0.2517 1 Hg Hg2 1 0.0000 0.0000 0.5172 1 Rh Rh3 1 0.5000 0.5000 0.7682 1 ]
ALEX_PBE
agm001330947
EuPuCdPb
data_[Eu4Pu4Cd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8287] _cell_length_b [7.8287] _cell_length_c [7.8287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuPuCdPb] _chemical_formula_sum '[Eu4 Pu4 Cd4 Pb4]' _cell_volume [479.8005] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001588344
Ca2HSO
data_[Ca2H1S1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6225] _cell_length_b [4.6225] _cell_length_c [3.5308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2HSO] _chemical_formula_sum '[Ca2 H1 S1 O1]' _cell_volume [75.4450] _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 2 0.0000 0.5000 0.0000 1 H H1 1 0.0000 0.0000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001040398
PmZrGa
data_[Pm4Zr4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.0417] _cell_length_b [11.1993] _cell_length_c [3.2304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PmZrGa] _chemical_formula_sum '[Pm4 Zr4 Ga4]' _cell_volume [363.2883] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.2650 0.0000 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Zr Zr2 2 0.0000 0.5000 0.5000 1 Ga Ga3 4 0.2313 0.0000 0.5000 1 ]
ALEX_SCAN
agm003857821
Mg2TlCr
data_[Mg2Tl1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3318] _cell_length_b [3.9583] _cell_length_c [6.2000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mg2TlCr] _chemical_formula_sum '[Mg2 Tl1 Cr1]' _cell_volume [81.7666] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.5000 0.0000 0.2354 1 Tl Tl1 1 0.0000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001402751
PmPrRhPb
data_[Pm4Pr4Rh4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5230] _cell_length_b [7.5230] _cell_length_c [7.5230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmPrRhPb] _chemical_formula_sum '[Pm4 Pr4 Rh4 Pb4]' _cell_volume [425.7614] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
OQMD
921364
CeTmCr
data_[Ce4Tm4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1079] _cell_length_b [7.1079] _cell_length_c [7.1079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeTmCr] _chemical_formula_sum '[Ce4 Tm4 Cr4]' _cell_volume [359.1075] _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 Tm Tm1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.2500 0.2500 0.7500 1 ]
OQMD
1076739
FeAgPO
data_[Fe2Ag2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8226] _cell_length_b [3.8226] _cell_length_c [7.5189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [FeAgPO] _chemical_formula_sum '[Fe2 Ag2 P2 O2]' _cell_volume [109.8716] _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 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.8284 1 P P2 2 0.0000 0.5000 0.3066 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002490399
VAs3H
data_[V1As3H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2289] _cell_length_b [4.2289] _cell_length_c [4.2289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VAs3H] _chemical_formula_sum '[V1 As3 H1]' _cell_volume [75.6298] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.5000 0.5000 0.5000 1 As As1 3 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
OQMD
1472594
WS2
data_[W4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.2215] _cell_length_b [6.0120] _cell_length_c [6.3095] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0003] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [WS2] _chemical_formula_sum '[W4 S8]' _cell_volume [210.2781] _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 [ W W0 4 0.2790 0.5079 0.2971 1 S S1 4 0.1375 0.6435 0.8806 1 S S2 4 0.3559 0.1566 0.1610 1 ]
ALEX_PBE
agm005968053
Ga2CuPt5
data_[Ga4Cu2Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.4960] _cell_length_b [10.9324] _cell_length_c [3.9803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ga2CuPt5] _chemical_formula_sum '[Ga4 Cu2 Pt10]' _cell_volume [239.1571] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.2214 0.3717 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0504 0.7611 0.0000 1 Pt Pt3 4 0.2248 0.1158 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005861587
Mn2Ni9Te
data_[Mn2Ni9Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6389] _cell_length_b [3.6389] _cell_length_c [10.8504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2Ni9Te] _chemical_formula_sum '[Mn2 Ni9 Te1]' _cell_volume [143.6774] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.3413 1 Ni Ni1 4 0.0000 0.5000 0.1784 1 Ni Ni2 2 0.0000 0.5000 0.5000 1 Ni Ni3 2 0.5000 0.5000 0.3381 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 Te Te5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005204853
LaThGaGe
data_[La2Th2Ga2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1344] _cell_length_b [4.4904] _cell_length_c [11.4083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LaThGaGe] _chemical_formula_sum '[La2 Th2 Ga2 Ge2]' _cell_volume [211.7956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.8576 1 Th Th1 2 0.5000 0.0000 0.1399 1 Ga Ga2 2 0.5000 0.0000 0.4250 1 Ge Ge3 2 0.0000 0.0000 0.5775 1 ]
OQMD
1442829
AlCl3
data_[Al3Cl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [5.9243] _cell_length_b [5.9243] _cell_length_c [8.3673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [AlCl3] _chemical_formula_sum '[Al3 Cl9]' _cell_volume [254.3269] _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 [ Al Al0 2 0.3333 0.6667 0.6596 1 Al Al1 1 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0264 0.6979 0.8201 1 Cl Cl3 3 0.0000 0.3536 0.5000 1 ]
ALEX_PBE
agm005883699
Cs3AuO3
data_[Cs6Au2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.7112] _cell_length_b [8.7112] _cell_length_c [6.2529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Cs3AuO3] _chemical_formula_sum '[Cs6 Au2 O6]' _cell_volume [410.9323] _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 6 0.0947 0.7277 0.2500 1 Au Au1 2 0.3333 0.6667 0.7500 1 O O2 6 0.1181 0.6999 0.7500 1 ]
ALEX_SCAN
agm002192624
YInAu
data_[Y2In2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.6980] _cell_length_b [4.6980] _cell_length_c [6.9863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [YInAu] _chemical_formula_sum '[Y2 In2 Au2]' _cell_volume [133.5359] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.2580 1 In In1 2 0.3333 0.6667 0.9919 1 Au Au2 2 0.3333 0.6667 0.5424 1 ]
ALEX_SCAN
agm004375177
Hg2OsPt
data_[Hg2Os1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8740] _cell_length_b [2.8740] _cell_length_c [8.1971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hg2OsPt] _chemical_formula_sum '[Hg2 Os1 Pt1]' _cell_volume [67.7059] _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 [ Hg Hg0 2 0.0000 0.0000 0.2502 1 Os Os1 1 0.5000 0.5000 0.0000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005608671
Tb(ZrB3)2
data_[Tb1Zr2B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5769] _cell_length_b [5.5769] _cell_length_c [3.6607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Tb(ZrB3)2] _chemical_formula_sum '[Tb1 Zr2 B6]' _cell_volume [98.5996] _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 Zr Zr1 2 0.3333 0.6667 0.0000 1 B B2 6 0.0000 0.3381 0.5000 1 ]
ALEX_PBE
agm004572699
Rb2Si2NiS6
data_[Rb6Si6Ni3S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.7830] _cell_length_b [6.7830] _cell_length_c [21.5184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2Si2NiS6] _chemical_formula_sum '[Rb6 Si6 Ni3 S18]' _cell_volume [857.3943] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.2184 1 Si Si1 6 0.0000 0.0000 0.3988 1 Ni Ni2 3 0.0000 0.0000 0.0000 1 S S3 18 0.0165 0.5083 0.7393 1 ]
ALEX_SCAN
agm002514365
LiTcSb3
data_[Li1Tc1Sb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7976] _cell_length_b [4.7976] _cell_length_c [4.7976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiTcSb3] _chemical_formula_sum '[Li1 Tc1 Sb3]' _cell_volume [110.4280] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Sb Sb2 3 0.0000 0.0000 0.5000 1 ]
OQMD
805439
FeAgPbAu
data_[Fe4Ag4Pb4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7268] _cell_length_b [6.7268] _cell_length_c [6.7268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeAgPbAu] _chemical_formula_sum '[Fe4 Ag4 Pb4 Au4]' _cell_volume [304.3926] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm006127792
SmPu4As5
data_[Sm2Pu8As10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7582] _cell_length_b [4.1552] _cell_length_c [10.1633] _cell_angle_alpha [90.0000] _cell_angle_beta [119.4855] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmPu4As5] _chemical_formula_sum '[Sm2 Pu8 As10]' _cell_volume [505.7661] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0985 0.5000 0.3985 1 Pu Pu2 4 0.2011 0.0000 0.7983 1 As As3 4 0.1039 0.5000 0.8981 1 As As4 4 0.2017 0.0000 0.3043 1 As As5 2 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN
agm001576069
KTa2CoSe
data_[K1Ta2Co1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8468] _cell_length_b [4.8468] _cell_length_c [4.3971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KTa2CoSe] _chemical_formula_sum '[K1 Ta2 Co1 Se1]' _cell_volume [103.2952] _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 Ta Ta1 2 0.0000 0.5000 0.0000 1 Co Co2 1 0.0000 0.0000 0.5000 1 Se Se3 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm006013427
Pu4Se3S
data_[Pu8Se6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.2163] _cell_length_b [11.6165] _cell_length_c [4.1054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pu4Se3S] _chemical_formula_sum '[Pu8 Se6 S2]' _cell_volume [391.8354] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.2446 0.0000 1 Pu Pu1 4 0.2394 0.0000 0.5000 1 Se Se2 4 0.2500 0.2500 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 S S4 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005674282
Ho2Be7Au12
data_[Ho2Be7Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.9104] _cell_length_b [9.9104] _cell_length_c [3.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Ho2Be7Au12] _chemical_formula_sum '[Ho2 Be7 Au12]' _cell_volume [336.3458] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.3333 0.6667 0.2524 1 Be Be1 6 0.1127 0.4000 0.7524 1 Be Be2 1 0.0000 0.0000 0.0000 1 Au Au3 6 0.0810 0.6212 0.7494 1 Au Au4 6 0.1198 0.8600 0.2519 1 ]
ALEX_PBE
agm002599917
FeSi3S
data_[Fe1Si3S1] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3495] _cell_length_b [4.3495] _cell_length_c [4.3495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [FeSi3S] _chemical_formula_sum '[Fe1 Si3 S1]' _cell_volume [82.2853] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.5000 1 Si Si1 3 0.0000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004969502
Ac2CrFeO6
data_[Ac2Cr1Fe1O6] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6548] _cell_length_b [5.6548] _cell_length_c [3.9986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2CrFeO6] _chemical_formula_sum '[Ac2 Cr1 Fe1 O6]' _cell_volume [127.8608] _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 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.5000 0.5000 0.5000 1 O O3 4 0.2496 0.2496 0.5000 1 O O4 1 0.0000 0.0000 0.0000 1 O O5 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE
agm004563511
Cs2Na2PaSe4
data_[Cs4Na4Pa2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7749] _cell_length_b [4.5280] _cell_length_c [8.4985] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Na2PaSe4] _chemical_formula_sum '[Cs4 Na4 Pa2 Se8]' _cell_volume [605.0213] _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 0.1371 0.0000 0.5580 1 Na Na1 4 0.1794 0.5000 0.9751 1 Pa Pa2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0061 0.5000 0.7794 1 Se Se4 4 0.1829 0.0000 0.1691 1 ]
ALEX_SCAN
agm001689184
NiPIrCl2
data_[Ni1P1Ir1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8684] _cell_length_b [4.8684] _cell_length_c [4.4032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiPIrCl2] _chemical_formula_sum '[Ni1 P1 Ir1 Cl2]' _cell_volume [104.3627] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.5000 1 P P1 1 0.5000 0.5000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.0000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm003546648
Nd(TmSn)3
data_[Nd2Tm6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.1268] _cell_length_b [9.1268] _cell_length_c [5.3803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Nd(TmSn)3] _chemical_formula_sum '[Nd2 Tm6 Sn6]' _cell_volume [388.1266] _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 2 0.3333 0.6667 0.7500 1 Tm Tm1 6 0.0047 0.2365 0.7500 1 Sn Sn2 6 0.0731 0.4472 0.2500 1 ]
ALEX_PBE
agm006096867
La5CS4
data_[La10C2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.2009] _cell_length_b [9.2009] _cell_length_c [5.8402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [La5CS4] _chemical_formula_sum '[La10 C2 S8]' _cell_volume [494.4091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0926 0.7225 0.0000 1 La La1 2 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.0000 0.0000 1 S S3 8 0.0954 0.6982 0.5000 1 ]
ALEX_PBE
agm003682794
Pm5DyTl8
data_[Pm10Dy2Tl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.4693] _cell_length_b [9.4693] _cell_length_c [9.3549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Pm5DyTl8] _chemical_formula_sum '[Pm10 Dy2 Tl16]' _cell_volume [838.8376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1208 0.7541 0.8735 1 Pm Pm1 2 0.0000 0.0000 0.5000 1 Dy Dy2 2 0.0000 0.5000 0.2500 1 Tl Tl3 8 0.0784 0.6668 0.5380 1 Tl Tl4 8 0.0848 0.8251 0.2101 1 ]
ALEX_PBE
agm002794501
Fe2BOs
data_[Fe8B4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.6662] _cell_length_b [4.6662] _cell_length_c [9.9740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Fe2BOs] _chemical_formula_sum '[Fe8 B4 Os4]' _cell_volume [217.1652] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.1796 0.2500 0.6250 1 B B1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001017109
PdSeF
data_[Pd4Se4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.8682] _cell_length_b [6.2988] _cell_length_c [5.3143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [PdSeF] _chemical_formula_sum '[Pd4 Se4 F4]' _cell_volume [196.4305] _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 [ Pd Pd0 4 0.2413 0.5587 0.2500 1 Se Se1 4 0.1513 0.5645 0.7500 1 F F2 4 0.4354 0.2382 0.7500 1 ]
ALEX_PBE
agm003485911
Sm(ThSe3)2
data_[Sm2Th4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Th 1.3000 1.8000 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.8227] _cell_length_b [6.8227] _cell_length_c [13.1925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Sm(ThSe3)2] _chemical_formula_sum '[Sm2 Th4 Se12]' _cell_volume [614.0979] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.3325 1 Se Se2 8 0.1989 0.1989 0.1669 1 Se Se3 4 0.1959 0.1959 0.5000 1 ]
ALEX_PBE
agm004621143
Pm3Nd2ThP6
data_[Pm6Nd4Th2P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0539] _cell_length_b [4.1482] _cell_length_c [8.2925] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Nd2ThP6] _chemical_formula_sum '[Pm6 Nd4 Th2 P12]' _cell_volume [604.6255] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1677 0.0000 0.8322 1 Pm Pm1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.1675 0.0000 0.3357 1 Th Th3 2 0.0000 0.5000 0.0000 1 P P4 4 0.0005 0.0000 0.7527 1 P P5 4 0.1653 0.5000 0.0811 1 P P6 4 0.1660 0.5000 0.5848 1 ]
ALEX_PBE
agm003673003
Tm5CdTe5
data_[Tm10Cd2Te10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6410] _cell_length_b [6.1051] _cell_length_c [8.5211] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4105] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm5CdTe5] _chemical_formula_sum '[Tm10 Cd2 Te10]' _cell_volume [673.3110] _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 [ Tm Tm0 4 0.1635 0.0000 0.3318 1 Tm Tm1 4 0.1642 0.0000 0.8330 1 Tm Tm2 2 0.0000 0.5000 0.0000 1 Cd Cd3 2 0.0000 0.0000 0.0000 1 Te Te4 4 0.1655 0.5000 0.8285 1 Te Te5 4 0.1696 0.5000 0.3373 1 Te Te6 2 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003340367
Ac3(TbPb2)2
data_[Ac6Tb4Pb8] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1963] _cell_length_b [4.8736] _cell_length_c [10.3662] _cell_angle_alpha [90.0000] _cell_angle_beta [115.3756] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3(TbPb2)2] _chemical_formula_sum '[Ac6 Tb4 Pb8]' _cell_volume [648.0041] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.1221 0.5000 0.2000 1 Tb Tb1 4 0.1832 0.5000 0.8539 1 Ac Ac2 2 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0741 0.0000 0.9099 1 Pb Pb4 4 0.2035 0.5000 0.5659 1 ]
ALEX_PBE
agm004686615
Sm3YTl3Te8
data_[Sm9Y3Tl9Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9217] _cell_length_b [8.9217] _cell_length_c [24.5115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm3YTl3Te8] _chemical_formula_sum '[Sm9 Y3 Tl9 Te24]' _cell_volume [1689.6543] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 9 0.0000 0.5000 0.0000 1 Y Y1 3 -0.0000 -0.0000 0.0000 1 Tl Tl2 9 0.0000 0.5000 0.5000 1 Te Te3 18 0.0033 0.5016 0.7392 1 Te Te4 6 0.0000 0.0000 0.2597 1 ]
ALEX_PBE
agm003954522
Ta2ZnSb
data_[Ta4Zn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5058] _cell_length_b [4.7199] _cell_length_c [8.8286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ta2ZnSb] _chemical_formula_sum '[Ta4 Zn2 Sb2]' _cell_volume [146.0870] _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 [ Ta Ta0 4 0.0000 0.0000 0.2450 1 Zn Zn1 2 0.0000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 ]
OQMD
1724888
HfFeO3
data_[Hf6Fe6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.3973] _cell_length_b [5.3973] _cell_length_c [14.1300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [HfFeO3] _chemical_formula_sum '[Hf6 Fe6 O18]' _cell_volume [356.4683] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.0000 0.0000 1 Fe Fe1 6 0.0000 0.0000 0.2500 1 O O2 18 0.0000 0.3648 0.2500 1 ]
ALEX_PBE
agm005614995
Pu(UGa3)2
data_[Pu1U2Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.1940] _cell_length_b [8.1940] _cell_length_c [2.9903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Pu(UGa3)2] _chemical_formula_sum '[Pu1 U2 Ga6]' _cell_volume [173.8772] _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 [ Pu Pu0 1 0.0000 0.0000 0.0000 1 U U1 2 0.3333 0.6667 0.0000 1 Ga Ga2 6 0.0000 0.3350 0.5000 1 ]
ALEX_PBE
agm002994940
Mg(CuPb)2
data_[Mg2Cu4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2149] _cell_length_b [7.2149] _cell_length_c [4.0688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg(CuPb)2] _chemical_formula_sum '[Mg2 Cu4 Pb4]' _cell_volume [211.8021] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.1238 0.3762 0.0000 1 Pb Pb2 4 0.1736 0.6736 0.5000 1 ]
OQMD
301762
Ca3Se
data_[Ca6Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6232] _cell_length_b [4.6232] _cell_length_c [11.7128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca3Se] _chemical_formula_sum '[Ca6 Se2]' _cell_volume [250.3481] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.2500 1 Ca Ca1 2 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003446677
Y4Hg2C
data_[Y8Hg4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4243] _cell_length_b [6.6732] _cell_length_c [9.2029] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4689] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Y4Hg2C] _chemical_formula_sum '[Y8 Hg4 C2]' _cell_volume [371.9754] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2257 0.5031 0.7287 1 Y Y1 2 0.1650 0.7500 0.0771 1 Y Y2 2 0.2976 0.2500 0.3540 1 Hg Hg3 2 0.2170 0.7500 0.4253 1 Hg Hg4 2 0.3749 0.2500 0.0349 1 C C5 2 0.0537 0.7500 0.8159 1 ]
ALEX_PBE
agm001601680
CuIrRhO2
data_[Cu1Ir1Rh1O2] 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 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7288] _cell_length_b [3.7288] _cell_length_c [5.1937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuIrRhO2] _chemical_formula_sum '[Cu1 Ir1 Rh1 O2]' _cell_volume [72.2123] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
ALEX_SCAN
agm002232777
Nd2PCl2
data_[Nd2P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0533] _cell_length_b [4.0533] _cell_length_c [9.6432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Nd2PCl2] _chemical_formula_sum '[Nd2 P1 Cl2]' _cell_volume [137.2024] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.3333 0.6667 0.8336 1 P P1 1 0.0000 0.0000 0.0000 1 Cl Cl2 2 0.3333 0.6667 0.3375 1 ]
OQMD
1112658
Al2FeHg
data_[Al8Fe4Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3371] _cell_length_b [6.3371] _cell_length_c [6.3371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Al2FeHg] _chemical_formula_sum '[Al8 Fe4 Hg4]' _cell_volume [254.4867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005991437
Ac3CeRh8
data_[Ac9Ce3Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.5035] _cell_length_b [5.5035] _cell_length_c [26.9585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ac3CeRh8] _chemical_formula_sum '[Ac9 Ce3 Rh24]' _cell_volume [707.1345] _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 3 0.0000 0.0000 0.3757 1 Ac Ac1 3 0.0000 0.0000 0.5016 1 Ac Ac2 3 0.0000 0.0000 0.9976 1 Ce Ce3 3 0.0000 0.0000 0.8733 1 Rh Rh4 9 0.0028 0.5014 0.4397 1 Rh Rh5 9 0.1671 0.3343 0.2690 1 Rh Rh6 3 0.0000 0.0000 0.1880 1 Rh Rh7 3 0.0000 0.0000 0.6876 1 ]
ALEX_SCAN
agm003940012
ZnTcOs2
data_[Zn1Tc1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7167] _cell_length_b [2.7167] _cell_length_c [7.5121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnTcOs2] _chemical_formula_sum '[Zn1 Tc1 Os2]' _cell_volume [55.4432] _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 0.7524 1 Tc Tc1 1 0.0000 0.0000 0.4971 1 Os Os2 1 0.0000 0.0000 0.0028 1 Os Os3 1 0.5000 0.5000 0.2477 1 ]
OQMD
579453
LaSiAu
data_[La4Si4Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7019] _cell_length_b [6.7019] _cell_length_c [6.7019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaSiAu] _chemical_formula_sum '[La4 Si4 Au4]' _cell_volume [301.0127] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003288679
Ac5In2
data_[Ac20In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.9052] _cell_length_b [6.9159] _cell_length_c [9.3514] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1731] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ac5In2] _chemical_formula_sum '[Ac20 In8]' _cell_volume [1146.2422] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0981 0.1392 0.4273 1 Ac Ac1 8 0.2180 0.3800 0.8141 1 Ac Ac2 4 0.0000 0.3645 0.7500 1 In In3 8 0.1021 0.3153 0.0840 1 ]
ALEX_PBE
agm005435115
MnCrCo4
data_[Mn4Cr4Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5984] _cell_length_b [6.5984] _cell_length_c [6.5984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnCrCo4] _chemical_formula_sum '[Mn4 Cr4 Co16]' _cell_volume [287.2805] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Co Co2 16 0.1252 0.1252 0.6252 1 ]
ALEX_PBE
agm002249548
AlCd4
data_[Al2Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.3598] _cell_length_b [6.3598] _cell_length_c [6.3598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [AlCd4] _chemical_formula_sum '[Al2 Cd8]' _cell_volume [257.2340] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001414761
SrMgBi
data_[Sr1Mg1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.9575] _cell_length_b [4.9575] _cell_length_c [4.7671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SrMgBi] _chemical_formula_sum '[Sr1 Mg1 Bi1]' _cell_volume [101.4645] _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 0.6660 1 Mg Mg1 1 0.3333 0.6667 0.1795 1 Bi Bi2 1 0.6667 0.3333 0.1544 1 ]
ALEX_PBE
agm001081264
Ba4Li2Ni
data_[Ba8Li4Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9413] _cell_length_b [5.9413] _cell_length_c [18.8988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba4Li2Ni] _chemical_formula_sum '[Ba8 Li4 Ni2]' _cell_volume [667.1121] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1713 1 Ba Ba1 4 0.0000 0.5000 0.0000 1 Li Li2 4 0.0000 0.0000 0.3711 1 Ni Ni3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001351872
AcPmTlAg
data_[Ac4Pm4Tl4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8873] _cell_length_b [7.8873] _cell_length_c [7.8873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPmTlAg] _chemical_formula_sum '[Ac4 Pm4 Tl4 Ag4]' _cell_volume [490.6614] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002661605
Ru2SeCl
data_[Ru8Se4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1048] _cell_length_b [6.1048] _cell_length_c [6.1048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ru2SeCl] _chemical_formula_sum '[Ru8 Se4 Cl4]' _cell_volume [227.5173] _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 [ Ru Ru0 8 0.2500 0.2500 0.2500 1 Se Se1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm005179649
PmDyHoCd
data_[Pm1Dy1Ho1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6129] _cell_length_b [3.6129] _cell_length_c [9.0326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [PmDyHoCd] _chemical_formula_sum '[Pm1 Dy1 Ho1 Cd1]' _cell_volume [117.9041] _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 0.0720 1 Dy Dy1 1 0.5000 0.5000 0.7940 1 Ho Ho2 1 0.5000 0.5000 0.3488 1 Cd Cd3 1 0.0000 0.0000 0.5699 1 ]