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ricci_pf

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1
Material ID
string
dope_type
string
pf_at_300K
string
pf_at_500K
string
pf_at_700K
string
pf_at_1000K
string
CIF
string
gap
string
Database
string
Reduced Formula
string
norm_pf_at_300K
string
norm_pf_at_500K
string
norm_pf_at_700K
string
norm_pf_at_1000K
string
mp-410
0
290320037689921.4
604569273562856.4
693927217453762.5
549701091004809.75
data_[Yb8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6600] _cell_length_b [7.6600] _cell_length_c [7.6600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YbPt2] _chemical_formula_sum '[Yb8 Pt16]' _cell_volume [449.4533] _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 [ Yb Yb0 8 0.0000 0.0000 0.0000 1 Pt Pt1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
YbPt2
14.4629
14.7814
14.8413
14.7401
mp-410
1
265301658155550.53
564523890555393.4
642503838238201.5
500998011808178.06
data_[Yb8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6600] _cell_length_b [7.6600] _cell_length_c [7.6600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YbPt2] _chemical_formula_sum '[Yb8 Pt16]' _cell_volume [449.4533] _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 [ Yb Yb0 8 0.0000 0.0000 0.0000 1 Pt Pt1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
YbPt2
14.4237
14.7517
14.8079
14.6998
mp-411
0
561098683917884.94
816349195663398.0
965360933036068.8
1034832507635030.4
data_[Er9Co27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9449] _cell_length_b [4.9449] _cell_length_c [24.2979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErCo3] _chemical_formula_sum '[Er9 Co27]' _cell_volume [514.5374] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.0000 0.1395 1 Er Er1 3 0.0000 0.0000 0.0000 1 Co Co2 18 0.0026 0.5013 0.9185 1 Co Co3 6 0.0000 0.0000 0.3350 1 Co Co4 3 -0.0000 -0.0000 0.5000 1 ]
0.0
Ricci_MP
ErCo3
14.749
14.9119
14.9847
15.0149
mp-411
1
536022891286717.5
792322687993207.0
948027996403281.4
1024432248511062.0
data_[Er9Co27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9449] _cell_length_b [4.9449] _cell_length_c [24.2979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErCo3] _chemical_formula_sum '[Er9 Co27]' _cell_volume [514.5374] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.0000 0.1395 1 Er Er1 3 0.0000 0.0000 0.0000 1 Co Co2 18 0.0026 0.5013 0.9185 1 Co Co3 6 0.0000 0.0000 0.3350 1 Co Co4 3 -0.0000 -0.0000 0.5000 1 ]
0.0
Ricci_MP
ErCo3
14.7292
14.8989
14.9768
15.0105
mp-413
0
831410194098197.5
2223965338830716.8
3850749576442322.5
6137465065495520.0
data_[U2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7776] _cell_length_b [3.7776] _cell_length_c [7.7004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UP2] _chemical_formula_sum '[U2 P4]' _cell_volume [109.8840] _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 [ U U0 2 0.0000 0.5000 0.2819 1 P P1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.6433 1 ]
0.0
Ricci_MP
UP2
14.9198
15.3471
15.5855
15.788
mp-413
1
809110818272843.4
2189820093199216.8
3817092700135901.0
6115880449750140.0
data_[U2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7776] _cell_length_b [3.7776] _cell_length_c [7.7004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UP2] _chemical_formula_sum '[U2 P4]' _cell_volume [109.8840] _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 [ U U0 2 0.0000 0.5000 0.2819 1 P P1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.6433 1 ]
0.0
Ricci_MP
UP2
14.908
15.3404
15.5817
15.7865
mp-415
0
1505877757435803.2
3184709100518614.0
4109202672918964.0
4206288333064229.5
data_[Ir4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8791] _cell_length_b [4.9332] _cell_length_c [4.9175] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9382] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [IrN2] _chemical_formula_sum '[Ir4 N8]' _cell_volume [112.6078] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ir Ir0 4 0.2332 0.0003 0.2208 1 N N1 4 0.1857 0.0973 0.7994 1 N N2 4 0.3246 0.5864 0.1592 1 ]
0.33789735908155
Ricci_MP
IrN2
15.1778
15.5031
15.6138
15.6239
mp-415
1
1392001419168160.2
1793354910143093.2
1257547990363744.2
1344116417514921.5
data_[Ir4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8791] _cell_length_b [4.9332] _cell_length_c [4.9175] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9382] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [IrN2] _chemical_formula_sum '[Ir4 N8]' _cell_volume [112.6078] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ir Ir0 4 0.2332 0.0003 0.2208 1 N N1 4 0.1857 0.0973 0.7994 1 N N2 4 0.3246 0.5864 0.1592 1 ]
0.33789735908155
Ricci_MP
IrN2
15.1436
15.2537
15.0995
15.1284
mp-417
0
1005755484981709.6
1133529343401134.8
657591372363807.2
77590498916819.31
data_[Mn1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.0453] _cell_length_b [3.0453] _cell_length_c [3.0453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnRh] _chemical_formula_sum '[Mn1 Rh1]' _cell_volume [28.2430] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
MnRh
15.0025
15.0544
14.818
13.8898
mp-417
1
1026336235283554.4
1140738984881004.8
657831528734815.2
77081630384491.38
data_[Mn1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.0453] _cell_length_b [3.0453] _cell_length_c [3.0453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnRh] _chemical_formula_sum '[Mn1 Rh1]' _cell_volume [28.2430] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
MnRh
15.0113
15.0572
14.8181
13.887
mp-419
0
1121993122203894.0
948208056513026.0
680789176590639.4
398592160813423.2
data_[Yb1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1284] _cell_length_b [4.1284] _cell_length_c [4.1284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YbB6] _chemical_formula_sum '[Yb1 B6]' _cell_volume [70.3617] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 B B1 6 0.2014 0.5000 0.5000 1 ]
0.02119766802694
Ricci_MP
YbB6
15.05
14.9769
14.833
14.6005
mp-419
1
1036373201681320.6
752093212815540.1
511181933510552.0
332761188711852.75
data_[Yb1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1284] _cell_length_b [4.1284] _cell_length_c [4.1284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YbB6] _chemical_formula_sum '[Yb1 B6]' _cell_volume [70.3617] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 B B1 6 0.2014 0.5000 0.5000 1 ]
0.02119766802694
Ricci_MP
YbB6
15.0155
14.8763
14.7086
14.5221
mp-421
0
742993347457294.8
782394397639666.6
649466434007033.9
600607752378241.8
data_[Dy8Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1705] _cell_length_b [7.1705] _cell_length_c [7.1705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [DyNi2] _chemical_formula_sum '[Dy8 Ni16]' _cell_volume [368.6731] _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 [ Dy Dy0 8 0.0000 0.0000 0.5000 1 Ni Ni1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
DyNi2
14.871
14.8934
14.8126
14.7786
mp-421
1
832947398049647.9
895723098253000.5
743430346169087.5
661572953142673.5
data_[Dy8Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1705] _cell_length_b [7.1705] _cell_length_c [7.1705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [DyNi2] _chemical_formula_sum '[Dy8 Ni16]' _cell_volume [368.6731] _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 [ Dy Dy0 8 0.0000 0.0000 0.5000 1 Ni Ni1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
DyNi2
14.9206
14.9522
14.8712
14.8206
mp-422
0
2055229135225304.0
3155445485722548.5
4017944016198402.5
5026369636962997.0
data_[Be4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.8745] _cell_length_b [4.8745] _cell_length_c [4.8745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeS] _chemical_formula_sum '[Be4 S4]' _cell_volume [115.8232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 S S1 4 0.2500 0.2500 0.7500 1 ]
3.1434998805829903
Ricci_MP
BeS
15.3129
15.4991
15.604
15.7013
mp-422
1
910564910195865.4
1871096999369528.8
2786120575765580.0
4010555597027701.0
data_[Be4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.8745] _cell_length_b [4.8745] _cell_length_c [4.8745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeS] _chemical_formula_sum '[Be4 S4]' _cell_volume [115.8232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 S S1 4 0.2500 0.2500 0.7500 1 ]
3.1434998805829903
Ricci_MP
BeS
14.9593
15.2721
15.445
15.6032
mp-423
0
50482974703986.09
148671691483178.56
318601063369946.44
651884010170078.1
data_[Ge3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7610] _cell_length_b [6.7610] _cell_length_c [3.5260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [GePd2] _chemical_formula_sum '[Ge3 Pd6]' _cell_volume [139.5854] _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 [ Ge Ge0 2 0.3333 0.6667 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 Pd Pd2 3 0.0000 0.2676 0.0000 1 Pd Pd3 3 0.0000 0.6073 0.5000 1 ]
0.0
Ricci_MP
GePd2
13.7031
14.1722
14.5032
14.8142
mp-423
1
54036962030431.664
150203173231175.9
321500135682148.56
660575128573442.9
data_[Ge3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7610] _cell_length_b [6.7610] _cell_length_c [3.5260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [GePd2] _chemical_formula_sum '[Ge3 Pd6]' _cell_volume [139.5854] _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 [ Ge Ge0 2 0.3333 0.6667 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 Pd Pd2 3 0.0000 0.2676 0.0000 1 Pd Pd3 3 0.0000 0.6073 0.5000 1 ]
0.0
Ricci_MP
GePd2
13.7327
14.1767
14.5072
14.8199
mp-425
0
80753260511890.98
77851999109300.8
108022894873227.06
121839938889148.7
data_[Gd1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.3020] _cell_length_b [3.3020] _cell_length_c [3.9460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [GdB2] _chemical_formula_sum '[Gd1 B2]' _cell_volume [37.2608] _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 [ Gd Gd0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
GdB2
13.9072
13.8913
14.0335
14.0858
mp-425
1
79367648033135.14
77406753023795.95
106756930030965.14
120674350023750.7
data_[Gd1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.3020] _cell_length_b [3.3020] _cell_length_c [3.9460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [GdB2] _chemical_formula_sum '[Gd1 B2]' _cell_volume [37.2608] _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 [ Gd Gd0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
GdB2
13.8996
13.8888
14.0284
14.0816
mp-426
0
491771762235982.2
1802044882151024.0
2986763140806554.5
3530968904675683.5
data_[Co2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.6074] _cell_length_b [3.6074] _cell_length_c [5.2074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CoSe] _chemical_formula_sum '[Co2 Se2]' _cell_volume [58.6878] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 Se Se1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
CoSe
14.6918
15.2558
15.4752
15.5479
mp-426
1
499501639464988.3
1808797739882651.2
2979823564081476.5
3508607768804237.0
data_[Co2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.6074] _cell_length_b [3.6074] _cell_length_c [5.2074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CoSe] _chemical_formula_sum '[Co2 Se2]' _cell_volume [58.6878] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 Se Se1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
CoSe
14.6985
15.2574
15.4742
15.5451
mp-427
0
738133536582430.1
932942388780796.4
1074488650303147.6
1255728388753773.8
data_[Fe4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3973] _cell_length_b [3.3150] _cell_length_c [5.9979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [FeAs] _chemical_formula_sum '[Fe4 As4]' _cell_volume [107.3141] _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 0.0004 0.2500 0.2001 1 As As1 4 0.1992 0.2500 0.5760 1 ]
0.0
Ricci_MP
FeAs
14.8681
14.9699
15.0312
15.0989
mp-427
1
718563159652150.8
910823027976731.6
1055029312729288.4
1241359637053328.0
data_[Fe4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3973] _cell_length_b [3.3150] _cell_length_c [5.9979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [FeAs] _chemical_formula_sum '[Fe4 As4]' _cell_volume [107.3141] _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 0.0004 0.2500 0.2001 1 As As1 4 0.1992 0.2500 0.5760 1 ]
0.0
Ricci_MP
FeAs
14.8565
14.9594
15.0233
15.0939
mp-429
0
114183697109914.3
301888367208543.75
591542843710176.9
1269190157630139.8
data_[Zn1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7440] _cell_length_b [2.7440] _cell_length_c [3.1989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnNi] _chemical_formula_sum '[Zn1 Ni1]' _cell_volume [24.0865] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZnNi
14.0576
14.4798
14.772
15.1035
mp-429
1
119931137332507.38
300067286484362.2
589913779578115.9
1274346409192089.2
data_[Zn1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7440] _cell_length_b [2.7440] _cell_length_c [3.1989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnNi] _chemical_formula_sum '[Zn1 Ni1]' _cell_volume [24.0865] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZnNi
14.0789
14.4772
14.7708
15.1053
mp-430
0
1218626651892859.0
1752888010536698.8
2071172994422690.5
2325071648377203.5
data_[Ti4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8546] _cell_length_b [4.9144] _cell_length_c [5.0928] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1173] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti4 O8]' _cell_volume [119.6132] _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 [ Ti Ti0 4 0.2769 0.5564 0.7157 1 O O1 4 0.0629 0.6774 0.3525 1 O O2 4 0.4477 0.2415 0.4618 1 ]
2.24370105048437
Ricci_MP
TiO2
15.0859
15.2438
15.3162
15.3664
mp-430
1
976039778171996.6
1232922828891167.2
1298830196768758.8
1242378432803606.2
data_[Ti4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8546] _cell_length_b [4.9144] _cell_length_c [5.0928] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1173] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti4 O8]' _cell_volume [119.6132] _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 [ Ti Ti0 4 0.2769 0.5564 0.7157 1 O O1 4 0.0629 0.6774 0.3525 1 O O2 4 0.4477 0.2415 0.4618 1 ]
2.24370105048437
Ricci_MP
TiO2
14.9895
15.0909
15.1136
15.0943
mp-433
0
60582413848809.02
329590465481383.0
688672955513314.6
1034429711698453.6
data_[Dy8Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.8525] _cell_length_b [11.4392] _cell_length_c [5.6321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [DyAl] _chemical_formula_sum '[Dy8 Al8]' _cell_volume [377.0590] _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 [ Dy Dy0 4 0.1637 0.0176 0.2500 1 Dy Dy1 4 0.4007 0.1683 0.7500 1 Al Al2 4 0.0683 0.7500 0.0000 1 Al Al3 4 0.3370 0.5986 0.2500 1 ]
0.0
Ricci_MP
DyAl
13.7823
14.518
14.838
15.0147
mp-433
1
46214329416383.0
298935263375306.56
660686517124705.8
1025388956671161.0
data_[Dy8Al8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.8525] _cell_length_b [11.4392] _cell_length_c [5.6321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [DyAl] _chemical_formula_sum '[Dy8 Al8]' _cell_volume [377.0590] _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 [ Dy Dy0 4 0.1637 0.0176 0.2500 1 Dy Dy1 4 0.4007 0.1683 0.7500 1 Al Al2 4 0.0683 0.7500 0.0000 1 Al Al3 4 0.3370 0.5986 0.2500 1 ]
0.0
Ricci_MP
DyAl
13.6648
14.4756
14.82
15.0109
mp-434
0
52859110870975.71
198650886125482.0
442826188833185.75
898481943616868.9
data_[Sr4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.8402] _cell_length_b [7.6409] _cell_length_c [8.3195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [SrAu2] _chemical_formula_sum '[Sr4 Au8]' _cell_volume [307.6842] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.2500 0.4658 1 Au Au1 8 0.0000 0.0404 0.8355 1 ]
0.0
Ricci_MP
SrAu2
13.7231
14.2981
14.6462
14.9535
mp-434
1
45749137821863.29
190532874574915.84
420570348838594.8
861582245460651.6
data_[Sr4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.8402] _cell_length_b [7.6409] _cell_length_c [8.3195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [SrAu2] _chemical_formula_sum '[Sr4 Au8]' _cell_volume [307.6842] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.2500 0.4658 1 Au Au1 8 0.0000 0.0404 0.8355 1 ]
0.0
Ricci_MP
SrAu2
13.6604
14.28
14.6238
14.9353
mp-435
0
239355040186831.4
402046781430348.0
320719041859424.06
186554418468024.9
data_[Th1Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7662] _cell_length_b [4.7662] _cell_length_c [4.7662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ThSn3] _chemical_formula_sum '[Th1 Sn3]' _cell_volume [108.2695] _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 [ Th Th0 1 0.0000 0.0000 0.0000 1 Sn Sn1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ThSn3
14.379
14.6043
14.5061
14.2708
mp-435
1
328439677614407.44
456724202257790.8
352361549031797.06
194736131249715.9
data_[Th1Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7662] _cell_length_b [4.7662] _cell_length_c [4.7662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ThSn3] _chemical_formula_sum '[Th1 Sn3]' _cell_volume [108.2695] _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 [ Th Th0 1 0.0000 0.0000 0.0000 1 Sn Sn1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ThSn3
14.5165
14.6597
14.547
14.2894
mp-436
0
1406017181147196.8
1903696787592358.8
1439978945913144.5
568517916062732.6
data_[Sm1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5053] _cell_length_b [3.5053] _cell_length_c [3.5053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmRh] _chemical_formula_sum '[Sm1 Rh1]' _cell_volume [43.0697] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
SmRh
15.148
15.2796
15.1584
14.7547
mp-436
1
1148230218596132.2
1482334496918913.2
1001880496648280.0
298231017479551.94
data_[Sm1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5053] _cell_length_b [3.5053] _cell_length_c [3.5053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmRh] _chemical_formula_sum '[Sm1 Rh1]' _cell_volume [43.0697] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
SmRh
15.06
15.1709
15.0008
14.4746
mp-438
0
1565869426224806.2
1907804162574528.8
1957080550981368.0
1917923295170520.8
data_[Nd8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5131] _cell_length_b [4.0580] _cell_length_c [15.6833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Nd2S3] _chemical_formula_sum '[Nd8 S12]' _cell_volume [478.1515] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1449 0.2500 0.2044 1 Nd Nd1 4 0.2353 0.7500 0.4560 1 S S2 4 0.0096 0.2500 0.3909 1 S S3 4 0.1260 0.7500 0.0674 1 S S4 4 0.1456 0.2500 0.7811 1 ]
0.7596057804519
Ricci_MP
Nd2S3
15.1948
15.2805
15.2916
15.2828
mp-438
1
189618689687427.47
474995820000266.4
825986309435772.4
1396632996946688.2
data_[Nd8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.5131] _cell_length_b [4.0580] _cell_length_c [15.6833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Nd2S3] _chemical_formula_sum '[Nd8 S12]' _cell_volume [478.1515] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1449 0.2500 0.2044 1 Nd Nd1 4 0.2353 0.7500 0.4560 1 S S2 4 0.0096 0.2500 0.3909 1 S S3 4 0.1260 0.7500 0.0674 1 S S4 4 0.1456 0.2500 0.7811 1 ]
0.7596057804519
Ricci_MP
Nd2S3
14.2779
14.6767
14.917
15.1451
mp-441
0
580146011654975.8
631689194176269.6
640435225714170.2
619595501056447.9
data_[Rb8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6088] _cell_length_b [8.6088] _cell_length_c [8.6088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2Te] _chemical_formula_sum '[Rb8 Te4]' _cell_volume [638.0048] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.0000 1 ]
1.88430669815342
Ricci_MP
Rb2Te
14.7635
14.8005
14.8065
14.7921
mp-441
1
157369316310160.56
415097578468321.3
749751446632120.8
1312969580285795.5
data_[Rb8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6088] _cell_length_b [8.6088] _cell_length_c [8.6088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2Te] _chemical_formula_sum '[Rb8 Te4]' _cell_volume [638.0048] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.0000 1 ]
1.88430669815342
Ricci_MP
Rb2Te
14.1969
14.6182
14.8749
15.1183
mp-443
0
73050384565533.95
265735192886716.4
533314506058418.2
879153478088619.4
data_[Ca4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.6879] _cell_length_b [7.1375] _cell_length_c [8.3051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CaAu2] _chemical_formula_sum '[Ca4 Au8]' _cell_volume [277.8872] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2500 0.4606 1 Au Au1 8 0.0000 0.0385 0.8381 1 ]
0.0
Ricci_MP
CaAu2
13.8636
14.4244
14.727
14.9441
mp-443
1
67104237813805.2
262218024892650.88
532762882518735.0
898458692735711.5
data_[Ca4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.6879] _cell_length_b [7.1375] _cell_length_c [8.3051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CaAu2] _chemical_formula_sum '[Ca4 Au8]' _cell_volume [277.8872] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2500 0.4606 1 Au Au1 8 0.0000 0.0385 0.8381 1 ]
0.0
Ricci_MP
CaAu2
13.8267
14.4187
14.7265
14.9535
mp-445
0
112851243453151.8
910372323817847.6
1840883825247544.8
2555826975149932.0
data_[Nd8Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2750] _cell_length_b [7.2750] _cell_length_c [7.2750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NdCo2] _chemical_formula_sum '[Nd8 Co16]' _cell_volume [385.0377] _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 [ Nd Nd0 8 0.0000 0.0000 0.5000 1 Co Co1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
NdCo2
14.0525
14.9592
15.265
15.4075
mp-445
1
156327624132054.2
986282135333600.4
1912639230673010.8
2611999701256816.0
data_[Nd8Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2750] _cell_length_b [7.2750] _cell_length_c [7.2750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NdCo2] _chemical_formula_sum '[Nd8 Co16]' _cell_volume [385.0377] _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 [ Nd Nd0 8 0.0000 0.0000 0.5000 1 Co Co1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
NdCo2
14.194
14.994
15.2816
15.417
mp-446
0
18495512078715.504
59312449206004.04
99668561596040.72
112971404166409.48
data_[Cr6Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.6771] _cell_length_b [4.6771] _cell_length_c [4.6771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Cr3Pt] _chemical_formula_sum '[Cr6 Pt2]' _cell_volume [102.3152] _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 [ Cr Cr0 6 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Cr3Pt
13.2671
13.7731
13.9986
14.053
mp-446
1
18388533941950.81
60416436987679.88
101650674605702.48
114362229977495.69
data_[Cr6Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.6771] _cell_length_b [4.6771] _cell_length_c [4.6771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Cr3Pt] _chemical_formula_sum '[Cr6 Pt2]' _cell_volume [102.3152] _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 [ Cr Cr0 6 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Cr3Pt
13.2645
13.7812
14.0071
14.0583
mp-447
0
114490589351065.02
156655754332168.03
300101796861764.75
637077364914771.6
data_[Tm1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5598] _cell_length_b [3.5598] _cell_length_c [3.5598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TmAu] _chemical_formula_sum '[Tm1 Au1]' _cell_volume [45.1092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.5000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TmAu
14.0588
14.1949
14.4773
14.8042
mp-447
1
128944184596454.62
149211206943617.06
285824723796190.75
611038345204005.2
data_[Tm1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.5598] _cell_length_b [3.5598] _cell_length_c [3.5598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TmAu] _chemical_formula_sum '[Tm1 Au1]' _cell_volume [45.1092] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.5000 0.5000 1 Au Au1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TmAu
14.1104
14.1738
14.4561
14.7861
mp-448
0
133976914875909.08
444163301244688.0
988523059730134.0
2255634857699925.0
data_[Co4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.2565] _cell_length_b [4.2565] _cell_length_c [4.2565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoN] _chemical_formula_sum '[Co4 N4]' _cell_volume [77.1171] _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 [ Co Co0 4 0.0000 0.0000 0.0000 1 N N1 4 0.2500 0.2500 0.7500 1 ]
0.0
Ricci_MP
CoN
14.127
14.6475
14.995
15.3533
mp-448
1
131225756754937.62
436427461031215.1
971311899587793.6
2221521037915112.8
data_[Co4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.2565] _cell_length_b [4.2565] _cell_length_c [4.2565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoN] _chemical_formula_sum '[Co4 N4]' _cell_volume [77.1171] _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 [ Co Co0 4 0.0000 0.0000 0.0000 1 N N1 4 0.2500 0.2500 0.7500 1 ]
0.0
Ricci_MP
CoN
14.118
14.6399
14.9874
15.3467
mp-449
0
101222557155218.77
81894918453624.25
77659441780772.23
119627431349129.88
data_[Fe10Si6] 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 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [6.6984] _cell_length_b [6.6984] _cell_length_c [4.6863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Fe5Si3] _chemical_formula_sum '[Fe10 Si6]' _cell_volume [182.0975] _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 6 0.0000 0.2386 0.2500 1 Fe Fe1 4 0.3333 0.6667 0.5000 1 Si Si2 6 0.0000 0.3954 0.7500 1 ]
0.0
Ricci_MP
Fe5Si3
14.0053
13.9133
13.8902
14.0778
mp-449
1
107593645250918.88
84557223556988.38
78643027729274.95
121295852150095.31
data_[Fe10Si6] 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 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [6.6984] _cell_length_b [6.6984] _cell_length_c [4.6863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Fe5Si3] _chemical_formula_sum '[Fe10 Si6]' _cell_volume [182.0975] _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 6 0.0000 0.2386 0.2500 1 Fe Fe1 4 0.3333 0.6667 0.5000 1 Si Si2 6 0.0000 0.3954 0.7500 1 ]
0.0
Ricci_MP
Fe5Si3
14.0318
13.9272
13.8957
14.0838
mp-452
0
95606059184087.86
242828390886049.3
452317223954627.25
728728282217238.8
data_[Co8As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.2705] _cell_length_b [8.2705] _cell_length_c [8.2705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [CoAs3] _chemical_formula_sum '[Co8 As24]' _cell_volume [565.7016] _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 [ Co Co0 8 0.2500 0.2500 0.2500 1 As As1 24 0.0000 0.1520 0.3412 1 ]
0.0
Ricci_MP
CoAs3
13.9805
14.3853
14.6554
14.8626
mp-452
1
1264318539861679.0
1588097741948783.2
1160742542683402.5
442282889626437.44
data_[Co8As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.2705] _cell_length_b [8.2705] _cell_length_c [8.2705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [CoAs3] _chemical_formula_sum '[Co8 As24]' _cell_volume [565.7016] _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 [ Co Co0 8 0.2500 0.2500 0.2500 1 As As1 24 0.0000 0.1520 0.3412 1 ]
0.0
Ricci_MP
CoAs3
15.1019
15.2009
15.0647
14.6457
mp-454
0
21938613981233.605
83723023038895.42
200874937444975.38
546768997360090.7
data_[Na2Ga8] 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 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2770] _cell_length_b [4.2770] _cell_length_c [11.3119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NaGa4] _chemical_formula_sum '[Na2 Ga8]' _cell_volume [206.9262] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.3895 1 Ga Ga2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
NaGa4
13.3412
13.9228
14.3029
14.7378
mp-454
1
21025599852373.973
66015406457408.16
159890301303325.22
456522235921819.7
data_[Na2Ga8] 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 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2770] _cell_length_b [4.2770] _cell_length_c [11.3119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NaGa4] _chemical_formula_sum '[Na2 Ga8]' _cell_volume [206.9262] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.3895 1 Ga Ga2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
NaGa4
13.3227
13.8196
14.2038
14.6595
mp-458
0
364427561625276.1
370197300988017.8
282789437886547.6
259511706875049.38
data_[Ti12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.1128] _cell_length_b [5.1128] _cell_length_c [13.9838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ti2O3] _chemical_formula_sum '[Ti12 O18]' _cell_volume [316.5718] _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 [ Ti Ti0 12 0.0000 0.0000 0.1545 1 O O1 18 0.0000 0.3123 0.2500 1 ]
0.0
Ricci_MP
Ti2O3
14.5616
14.5684
14.4515
14.4142
mp-458
1
454547458040873.5
452146659656661.06
329036858779482.4
266374331911560.28
data_[Ti12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.1128] _cell_length_b [5.1128] _cell_length_c [13.9838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ti2O3] _chemical_formula_sum '[Ti12 O18]' _cell_volume [316.5718] _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 [ Ti Ti0 12 0.0000 0.0000 0.1545 1 O O1 18 0.0000 0.3123 0.2500 1 ]
0.0
Ricci_MP
Ti2O3
14.6576
14.6553
14.5172
14.4255
mp-463
0
1163116410505848.8
1179813318570848.0
1063149449781340.0
890917833905288.5
data_[K4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4240] _cell_length_b [5.4240] _cell_length_c [5.4240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KF] _chemical_formula_sum '[K4 F4]' _cell_volume [159.5715] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 F F1 4 0.0000 0.0000 0.5000 1 ]
5.99560665710117
Ricci_MP
KF
15.0656
15.0718
15.0266
14.9498
mp-463
1
277235005481818.6
663275931433663.0
1088883095109343.6
1710359834863291.8
data_[K4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4240] _cell_length_b [5.4240] _cell_length_c [5.4240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KF] _chemical_formula_sum '[K4 F4]' _cell_volume [159.5715] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 F F1 4 0.0000 0.0000 0.5000 1 ]
5.99560665710117
Ricci_MP
KF
14.4428
14.8217
15.037
15.2331
mp-467
0
1263748086372290.2
1756922768353347.0
2101187322555998.5
2467234418739231.5
data_[Th9N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8818] _cell_length_b [3.8818] _cell_length_c [27.4814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th3N4] _chemical_formula_sum '[Th9 N12]' _cell_volume [358.6148] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 6 0.0000 0.0000 0.2219 1 Th Th1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.1325 1 N N3 6 0.0000 0.0000 0.3769 1 ]
1.48199999347525
Ricci_MP
Th3N4
15.1017
15.2448
15.3225
15.3922
mp-467
1
1766492570005943.8
2569105526073536.5
3006399494166305.0
3196394941935162.5
data_[Th9N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8818] _cell_length_b [3.8818] _cell_length_c [27.4814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th3N4] _chemical_formula_sum '[Th9 N12]' _cell_volume [358.6148] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 6 0.0000 0.0000 0.2219 1 Th Th1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.1325 1 N N3 6 0.0000 0.0000 0.3769 1 ]
1.48199999347525
Ricci_MP
Th3N4
15.2471
15.4098
15.478
15.5047
mp-468
0
1042102215392758.4
1292782467606263.8
1372526927011269.8
1380764663752931.8
data_[Al6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0344] _cell_length_b [5.0344] _cell_length_c [12.6166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [AlF3] _chemical_formula_sum '[Al6 F18]' _cell_volume [276.9306] _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 [ Al Al0 6 0.0000 0.0000 0.0000 1 F F1 18 0.0000 0.4358 0.2500 1 ]
7.601200756068541
Ricci_MP
AlF3
15.0179
15.1115
15.1375
15.1401
mp-468
1
268428246070511.7
649756834633328.6
1076767649799064.0
1707029696567404.2
data_[Al6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0344] _cell_length_b [5.0344] _cell_length_c [12.6166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [AlF3] _chemical_formula_sum '[Al6 F18]' _cell_volume [276.9306] _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 [ Al Al0 6 0.0000 0.0000 0.0000 1 F F1 18 0.0000 0.4358 0.2500 1 ]
7.601200756068541
Ricci_MP
AlF3
14.4288
14.8128
15.0321
15.2322
mp-470
0
481882904716534.06
877253900807930.5
1204282416790019.8
1587581157886246.0
data_[Ge2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.4842] _cell_length_b [4.4842] _cell_length_c [2.9080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [GeO2] _chemical_formula_sum '[Ge2 O4]' _cell_volume [58.4752] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 2 0.0000 0.0000 0.0000 1 O O1 4 0.1930 0.8070 0.5000 1 ]
1.23070286352815
Ricci_MP
GeO2
14.6829
14.9431
15.0807
15.2007
mp-470
1
99125019526775.2
301720961491137.94
572724262027691.9
1068397956597491.4
data_[Ge2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.4842] _cell_length_b [4.4842] _cell_length_c [2.9080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [GeO2] _chemical_formula_sum '[Ge2 O4]' _cell_volume [58.4752] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 2 0.0000 0.0000 0.0000 1 O O1 4 0.1930 0.8070 0.5000 1 ]
1.23070286352815
Ricci_MP
GeO2
13.9962
14.4796
14.7579
15.0287
mp-471
0
1189120422459020.8
2059954030180031.2
2352887143569999.5
1188954337882942.2
data_[Cd4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4_122] _cell_length_a [8.1566] _cell_length_b [8.1566] _cell_length_c [4.7677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [98] _chemical_formula_structural [CdAs2] _chemical_formula_sum '[Cd4 As8]' _cell_volume [317.1976] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 As As1 8 0.0619 0.7500 0.6250 1 ]
0.14290058234079
Ricci_MP
CdAs2
15.0752
15.3139
15.3716
15.0752
mp-471
1
372166286554563.9
964155618597857.6
1706969537735391.2
2744170311204340.0
data_[Cd4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4_122] _cell_length_a [8.1566] _cell_length_b [8.1566] _cell_length_c [4.7677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [98] _chemical_formula_structural [CdAs2] _chemical_formula_sum '[Cd4 As8]' _cell_volume [317.1976] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 As As1 8 0.0619 0.7500 0.6250 1 ]
0.14290058234079
Ricci_MP
CdAs2
14.5707
14.9841
15.2322
15.4384
mp-472
0
515596727455738.06
230232169163936.47
142010702665919.88
450677901803184.2
data_[U8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7209] _cell_length_b [7.7209] _cell_length_c [7.7209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [UAl2] _chemical_formula_sum '[U8 Al16]' _cell_volume [460.2524] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 8 0.0000 0.0000 0.0000 1 Al Al1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
UAl2
14.7123
14.3622
14.1523
14.6539
mp-472
1
408213583954007.25
180848280114108.16
113241493309998.84
410123045455799.8
data_[U8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7209] _cell_length_b [7.7209] _cell_length_c [7.7209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [UAl2] _chemical_formula_sum '[U8 Al16]' _cell_volume [460.2524] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 8 0.0000 0.0000 0.0000 1 Al Al1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
UAl2
14.6109
14.2573
14.054
14.6129
mp-473
0
499133365877636.2
411777873152970.5
350735229835100.8
292887615391116.8
data_[Na12P44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [9.9137] _cell_length_b [12.6168] _cell_length_c [10.6320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Na3P11] _chemical_formula_sum '[Na12 P44]' _cell_volume [1329.8505] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2469 0.0076 0.4226 1 Na Na1 4 0.0000 0.2512 0.7500 1 P P2 8 0.0231 0.1474 0.4909 1 P P3 8 0.0831 0.3876 0.1183 1 P P4 8 0.0865 0.1148 0.1835 1 P P5 8 0.1035 0.2996 0.4299 1 P P6 8 0.1913 0.2674 0.2374 1 P P7 4 0.0000 0.4971 0.7500 1 ]
1.83640105686789
Ricci_MP
Na3P11
14.6982
14.6147
14.545
14.4667
mp-473
1
838608558167258.6
932439783244489.4
885607170845718.1
781293554349202.4
data_[Na12P44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [9.9137] _cell_length_b [12.6168] _cell_length_c [10.6320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Na3P11] _chemical_formula_sum '[Na12 P44]' _cell_volume [1329.8505] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2469 0.0076 0.4226 1 Na Na1 4 0.0000 0.2512 0.7500 1 P P2 8 0.0231 0.1474 0.4909 1 P P3 8 0.0831 0.3876 0.1183 1 P P4 8 0.0865 0.1148 0.1835 1 P P5 8 0.1035 0.2996 0.4299 1 P P6 8 0.1913 0.2674 0.2374 1 P P7 4 0.0000 0.4971 0.7500 1 ]
1.83640105686789
Ricci_MP
Na3P11
14.9236
14.9696
14.9472
14.8928
mp-474
0
3644302148359808.0
5520799787597997.0
6268161189671803.0
6493740395562405.0
data_[Er8Fe16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2169] _cell_length_b [7.2169] _cell_length_c [7.2169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ErFe2] _chemical_formula_sum '[Er8 Fe16]' _cell_volume [375.8868] _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 [ Er Er0 8 0.0000 0.0000 0.0000 1 Fe Fe1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
ErFe2
15.5616
15.742
15.7971
15.8125
mp-474
1
3645404221671679.0
5526988486772740.0
6271103734013633.0
6488449294311571.0
data_[Er8Fe16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2169] _cell_length_b [7.2169] _cell_length_c [7.2169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ErFe2] _chemical_formula_sum '[Er8 Fe16]' _cell_volume [375.8868] _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 [ Er Er0 8 0.0000 0.0000 0.0000 1 Fe Fe1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
ErFe2
15.5617
15.7425
15.7973
15.8121
mp-476
0
3248444313914702.5
3230582337085228.0
3100051027238301.0
2974504817689526.5
data_[Ge24N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3116] _cell_length_b [8.3116] _cell_length_c [8.3116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ge3N4] _chemical_formula_sum '[Ge24 N32]' _cell_volume [574.1977] _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 [ Ge Ge0 16 0.1250 0.1250 0.6250 1 Ge Ge1 8 0.0000 0.0000 0.0000 1 N N2 32 0.1168 0.1168 0.3832 1 ]
1.91769506614964
Ricci_MP
Ge3N4
15.5117
15.5093
15.4914
15.4734
mp-476
1
612152882955673.0
1381604459020224.8
2306928787826919.5
3779032457084726.5
data_[Ge24N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3116] _cell_length_b [8.3116] _cell_length_c [8.3116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ge3N4] _chemical_formula_sum '[Ge24 N32]' _cell_volume [574.1977] _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 [ Ge Ge0 16 0.1250 0.1250 0.6250 1 Ge Ge1 8 0.0000 0.0000 0.0000 1 N N2 32 0.1168 0.1168 0.3832 1 ]
1.91769506614964
Ricci_MP
Ge3N4
14.7869
15.1404
15.363
15.5774
mp-480
0
24818539593322.742
74169317367484.9
187335788057120.4
511361175782094.06
data_[Er8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6666] _cell_length_b [7.6666] _cell_length_c [7.6666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ErPt2] _chemical_formula_sum '[Er8 Pt16]' _cell_volume [450.6267] _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 [ Er Er0 8 0.0000 0.0000 0.5000 1 Pt Pt1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
ErPt2
13.3948
13.8702
14.2726
14.7087
mp-480
1
26998276178240.27
76889645639073.7
187325061339431.3
510180771400356.8
data_[Er8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6666] _cell_length_b [7.6666] _cell_length_c [7.6666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ErPt2] _chemical_formula_sum '[Er8 Pt16]' _cell_volume [450.6267] _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 [ Er Er0 8 0.0000 0.0000 0.5000 1 Pt Pt1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
ErPt2
13.4313
13.8859
14.2726
14.7077
mp-481
0
1393821989803189.5
3502723171823038.5
5964747868379094.0
9886258638383954.0
data_[Sc1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0094] _cell_length_b [4.0094] _cell_length_c [4.0094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScPt3] _chemical_formula_sum '[Sc1 Pt3]' _cell_volume [64.4503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Pt Pt1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ScPt3
15.1442
15.5444
15.7756
15.995
mp-481
1
1412428719597928.0
3519322309976352.5
5985294911557393.0
9926399624209482.0
data_[Sc1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0094] _cell_length_b [4.0094] _cell_length_c [4.0094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScPt3] _chemical_formula_sum '[Sc1 Pt3]' _cell_volume [64.4503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Pt Pt1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ScPt3
15.15
15.5465
15.7771
15.9968
mp-484
0
2433052156871806.5
3129021204774214.5
3389968801870514.5
2380401544739016.5
data_[Te12As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0015] _cell_length_b [4.0692] _cell_length_c [10.1411] _cell_angle_alpha [90.0000] _cell_angle_beta [95.5837] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Te3As2] _chemical_formula_sum '[Te12 As8]' _cell_volume [616.1218] _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 [ Te Te0 4 0.0423 0.0000 0.2879 1 Te Te1 4 0.1302 0.5000 0.9693 1 Te Te2 4 0.2179 0.0000 0.6644 1 As As3 4 0.1254 0.5000 0.4395 1 As As4 4 0.2053 0.0000 0.1409 1 ]
0.46920589189798
Ricci_MP
Te3As2
15.3862
15.4954
15.5302
15.3767
mp-484
1
1135256510838246.0
2261370650348443.5
3456355293514096.5
4571528060699919.0
data_[Te12As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0015] _cell_length_b [4.0692] _cell_length_c [10.1411] _cell_angle_alpha [90.0000] _cell_angle_beta [95.5837] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Te3As2] _chemical_formula_sum '[Te12 As8]' _cell_volume [616.1218] _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 [ Te Te0 4 0.0423 0.0000 0.2879 1 Te Te1 4 0.1302 0.5000 0.9693 1 Te Te2 4 0.2179 0.0000 0.6644 1 As As3 4 0.1254 0.5000 0.4395 1 As As4 4 0.2053 0.0000 0.1409 1 ]
0.46920589189798
Ricci_MP
Te3As2
15.0551
15.3544
15.5386
15.6601
mp-485
0
737792455849987.2
816547810997457.0
812328892168634.1
772975877513025.1
data_[Zr2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.3156] _cell_length_b [5.3156] _cell_length_c [4.3052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrNi3] _chemical_formula_sum '[Zr2 Ni6]' _cell_volume [105.3497] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3333 0.6667 0.2500 1 Ni Ni1 6 0.1557 0.3114 0.7500 1 ]
0.0
Ricci_MP
ZrNi3
14.8679
14.912
14.9097
14.8882
mp-485
1
830510559849942.1
919401418748362.0
900719613162476.0
834777028337667.5
data_[Zr2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.3156] _cell_length_b [5.3156] _cell_length_c [4.3052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrNi3] _chemical_formula_sum '[Zr2 Ni6]' _cell_volume [105.3497] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3333 0.6667 0.2500 1 Ni Ni1 6 0.1557 0.3114 0.7500 1 ]
0.0
Ricci_MP
ZrNi3
14.9193
14.9635
14.9546
14.9216
mp-486
0
3761577023823221.0
4419110561384343.0
2865074634215623.0
388585922261038.8
data_[Ni4P8] 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 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.4825] _cell_length_b [5.6149] _cell_length_c [5.6344] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2177] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NiP2] _chemical_formula_sum '[Ni4 P8]' _cell_volume [178.9935] _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 [ Ni Ni0 4 0.2500 0.2500 0.0000 1 P P1 8 0.1961 0.3853 0.3335 1 ]
0.36060525891272
Ricci_MP
NiP2
15.5754
15.6453
15.4571
14.5895
mp-486
1
965922906959262.6
2580309528673565.0
4325859887014273.5
5238780921713319.0
data_[Ni4P8] 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 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.4825] _cell_length_b [5.6149] _cell_length_c [5.6344] _cell_angle_alpha [90.0000] _cell_angle_beta [119.2177] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NiP2] _chemical_formula_sum '[Ni4 P8]' _cell_volume [178.9935] _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 [ Ni Ni0 4 0.2500 0.2500 0.0000 1 P P1 8 0.1961 0.3853 0.3335 1 ]
0.36060525891272
Ricci_MP
NiP2
14.9849
15.4117
15.6361
15.7192
mp-487
0
809359910698000.0
1577451234803118.0
1998018351078304.0
1034391692001986.8
data_[Mn2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1098] _cell_length_b [5.8359] _cell_length_c [5.8655] _cell_angle_alpha [69.1899] _cell_angle_beta [64.2115] _cell_angle_gamma [86.2458] _symmetry_Int_Tables_number [2] _chemical_formula_structural [MnP4] _chemical_formula_sum '[Mn2 P8]' _cell_volume [146.3888] _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 0.0016 0.7240 0.7847 1 P P1 2 0.1189 0.1510 0.5777 1 P P2 2 0.1263 0.6687 0.1198 1 P P3 2 0.4429 0.1969 0.9550 1 P P4 2 0.4494 0.6952 0.4897 1 ]
0.4421985934169301
Ricci_MP
MnP4
14.9081
15.198
15.3006
15.0147
mp-487
1
1483433842033508.2
2638339219239195.5
2997109922387738.5
1313859376317055.8
data_[Mn2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1098] _cell_length_b [5.8359] _cell_length_c [5.8655] _cell_angle_alpha [69.1899] _cell_angle_beta [64.2115] _cell_angle_gamma [86.2458] _symmetry_Int_Tables_number [2] _chemical_formula_structural [MnP4] _chemical_formula_sum '[Mn2 P8]' _cell_volume [146.3888] _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 0.0016 0.7240 0.7847 1 P P1 2 0.1189 0.1510 0.5777 1 P P2 2 0.1263 0.6687 0.1198 1 P P3 2 0.4429 0.1969 0.9550 1 P P4 2 0.4494 0.6952 0.4897 1 ]
0.4421985934169301
Ricci_MP
MnP4
15.1713
15.4213
15.4767
15.1185
mp-488
0
145170866240000.25
409938298313196.7
834980502734427.4
1804816445667818.0
data_[Cu6Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0208] _cell_length_b [4.0208] _cell_length_c [17.4846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CuSe] _chemical_formula_sum '[Cu6 Se6]' _cell_volume [244.8058] _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 [ Cu Cu0 4 0.3333 0.6667 0.1077 1 Cu Cu1 2 0.3333 0.6667 0.7500 1 Se Se2 4 0.0000 0.0000 0.0695 1 Se Se3 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
CuSe
14.1619
14.6127
14.9217
15.2564
mp-488
1
149532950655940.72
425302768363512.0
865412786415571.4
1857633802847802.8
data_[Cu6Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0208] _cell_length_b [4.0208] _cell_length_c [17.4846] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CuSe] _chemical_formula_sum '[Cu6 Se6]' _cell_volume [244.8058] _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 [ Cu Cu0 4 0.3333 0.6667 0.1077 1 Cu Cu1 2 0.3333 0.6667 0.7500 1 Se Se2 4 0.0000 0.0000 0.0695 1 Se Se3 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
CuSe
14.1747
14.6287
14.9372
15.269
mp-491
0
1163517007057783.8
2117322813724252.8
2831227924590785.0
3591243757593697.0
data_[La12Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.0962] _cell_length_b [9.0962] _cell_length_c [9.0962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [La3Se4] _chemical_formula_sum '[La12 Se16]' _cell_volume [752.6214] _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 12 0.0000 0.2500 0.3750 1 Se Se1 16 0.0754 0.0754 0.0754 1 ]
0.0
Ricci_MP
La3Se4
15.0658
15.3258
15.452
15.5552
mp-491
1
1109105315793324.4
2020456615645436.0
2705077678858270.5
3439902504062731.5
data_[La12Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.0962] _cell_length_b [9.0962] _cell_length_c [9.0962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [La3Se4] _chemical_formula_sum '[La12 Se16]' _cell_volume [752.6214] _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 12 0.0000 0.2500 0.3750 1 Se Se1 16 0.0754 0.0754 0.0754 1 ]
0.0
Ricci_MP
La3Se4
15.045
15.3054
15.4322
15.5365
mp-493
0
640247378654596.4
554137215479224.8
197545480862558.1
542629043224431.2
data_[Co8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [4.9469] _cell_length_b [4.9469] _cell_length_c [4.2672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Co2B] _chemical_formula_sum '[Co8 B4]' _cell_volume [104.4259] _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 [ Co Co0 8 0.1680 0.3320 0.5000 1 B B1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Co2B
14.8063
14.7436
14.2957
14.7345
mp-493
1
640142377195805.9
549830899654106.0
194312953934219.6
551333795852587.8
data_[Co8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [4.9469] _cell_length_b [4.9469] _cell_length_c [4.2672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Co2B] _chemical_formula_sum '[Co8 B4]' _cell_volume [104.4259] _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 [ Co Co0 8 0.1680 0.3320 0.5000 1 B B1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Co2B
14.8063
14.7402
14.2885
14.7414
mp-496
0
492503803629484.7
857435555352660.4
1027742681668521.6
1156127386220788.2
data_[Sr4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4_332] _cell_length_a [6.5638] _cell_length_b [6.5638] _cell_length_c [6.5638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [212] _chemical_formula_structural [SrSi2] _chemical_formula_sum '[Sr4 Si8]' _cell_volume [282.7912] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1250 0.1250 0.1250 1 Si Si1 8 0.0779 0.5779 0.9221 1 ]
0.0
Ricci_MP
SrSi2
14.6924
14.9332
15.0119
15.063
mp-496
1
29609823273219.91
247447925088434.16
471090047108557.2
736370340677508.8
data_[Sr4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4_332] _cell_length_a [6.5638] _cell_length_b [6.5638] _cell_length_c [6.5638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [212] _chemical_formula_structural [SrSi2] _chemical_formula_sum '[Sr4 Si8]' _cell_volume [282.7912] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1250 0.1250 0.1250 1 Si Si1 8 0.0779 0.5779 0.9221 1 ]
0.0
Ricci_MP
SrSi2
13.4714
14.3935
14.6731
14.8671
mp-499
0
31758044294430.125
56048958589329.01
93382674008712.58
230533058091701.25
data_[Ag4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cccm] _cell_length_a [4.5253] _cell_length_b [4.8003] _cell_length_c [5.6091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [66] _chemical_formula_structural [AgO] _chemical_formula_sum '[Ag4 O4]' _cell_volume [121.8439] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.2500 0.2500 0.0000 1 O O1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
AgO
13.5019
13.7486
13.9703
14.3627
mp-499
1
25476159224861.965
55306493063432.695
93329621002777.58
231326876264350.97
data_[Ag4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cccm] _cell_length_a [4.5253] _cell_length_b [4.8003] _cell_length_c [5.6091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [66] _chemical_formula_structural [AgO] _chemical_formula_sum '[Ag4 O4]' _cell_volume [121.8439] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.2500 0.2500 0.0000 1 O O1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
AgO
13.4061
13.7428
13.97
14.3642
mp-500
0
2817915407879.824
3379250648627.8613
2541328260181.899
10171289490487.35
data_[Ta2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4742] _cell_length_b [3.4742] _cell_length_c [13.7032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TaSe2] _chemical_formula_sum '[Ta2 Se4]' _cell_volume [143.2409] _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 2 0.0000 0.0000 0.2500 1 Se Se1 4 0.3333 0.6667 0.3728 1 ]
0.0
Ricci_MP
TaSe2
12.4499
12.5288
12.4051
13.0074
mp-500
1
2426135583452.5005
2707038807894.6704
999876469335.9728
5880977360844.88
data_[Ta2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4742] _cell_length_b [3.4742] _cell_length_c [13.7032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TaSe2] _chemical_formula_sum '[Ta2 Se4]' _cell_volume [143.2409] _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 2 0.0000 0.0000 0.2500 1 Se Se1 4 0.3333 0.6667 0.3728 1 ]
0.0
Ricci_MP
TaSe2
12.3849
12.4325
11.9999
12.7694