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ricci_pf

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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-2589
0
972917157082618.6
1289794142055123.2
1451967043250922.5
1498233366929078.0
data_[Mg4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [4.8982] _cell_length_b [4.8982] _cell_length_c [4.8982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [MgO2] _chemical_formula_sum '[Mg4 O8]' _cell_volume [117.5164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 O O1 8 0.0888 0.5888 0.9112 1 ]
3.73239504438918
Ricci_MP
MgO2
14.9881
15.1105
15.162
15.1756
mp-2589
1
1589275421401808.8
1630312191228754.8
1625772948926737.2
1554448248919203.2
data_[Mg4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [4.8982] _cell_length_b [4.8982] _cell_length_c [4.8982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [MgO2] _chemical_formula_sum '[Mg4 O8]' _cell_volume [117.5164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 O O1 8 0.0888 0.5888 0.9112 1 ]
3.73239504438918
Ricci_MP
MgO2
15.2012
15.2123
15.2111
15.1916
mp-2591
0
320642026731788.94
310120529384586.06
200716525821208.53
72456959676288.17
data_[Ti12O4] 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 [P-31c] _cell_length_a [5.1577] _cell_length_b [5.1577] _cell_length_c [9.5074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [Ti3O] _chemical_formula_sum '[Ti12 O4]' _cell_volume [219.0317] _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 12 0.0057 0.3338 0.6173 1 O O1 2 0.0000 0.0000 0.2500 1 O O2 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
Ti3O
14.506
14.4915
14.3026
13.8601
mp-2591
1
311092462255194.2
302346916732281.7
200898793001895.03
80790273236742.84
data_[Ti12O4] 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 [P-31c] _cell_length_a [5.1577] _cell_length_b [5.1577] _cell_length_c [9.5074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [Ti3O] _chemical_formula_sum '[Ti12 O4]' _cell_volume [219.0317] _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 12 0.0057 0.3338 0.6173 1 O O1 2 0.0000 0.0000 0.2500 1 O O2 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
Ti3O
14.4929
14.4805
14.303
13.9074
mp-2592
0
119184833874478.5
346578900121028.5
706448547977034.1
1565809171520445.2
data_[Si4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2204] _cell_length_b [3.2204] _cell_length_c [7.8690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Si2Mo] _chemical_formula_sum '[Si4 Mo2]' _cell_volume [81.6084] _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 [ Si Si0 4 0.0000 0.0000 0.3352 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Si2Mo
14.0762
14.5398
14.8491
15.1947
mp-2592
1
121470964786964.23
340792637327597.25
697516375066319.8
1574120782197216.8
data_[Si4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2204] _cell_length_b [3.2204] _cell_length_c [7.8690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Si2Mo] _chemical_formula_sum '[Si4 Mo2]' _cell_volume [81.6084] _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 [ Si Si0 4 0.0000 0.0000 0.3352 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Si2Mo
14.0845
14.5325
14.8436
15.197
mp-2596
0
114030316033518.36
68517670758576.23
9174582456602.828
14012561463677.523
data_[Np4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8687] _cell_length_b [4.8687] _cell_length_c [4.8687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NpN] _chemical_formula_sum '[Np4 N4]' _cell_volume [115.4068] _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 [ Np Np0 4 0.0000 0.0000 0.5000 1 N N1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NpN
14.057
13.8358
12.9626
13.1465
mp-2596
1
111360663496492.3
66582712888893.87
8780861391122.013
13732680852800.045
data_[Np4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8687] _cell_length_b [4.8687] _cell_length_c [4.8687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NpN] _chemical_formula_sum '[Np4 N4]' _cell_volume [115.4068] _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 [ Np Np0 4 0.0000 0.0000 0.5000 1 N N1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NpN
14.0467
13.8234
12.9435
13.1378
mp-2599
0
502290109790785.2
629728780868269.6
655425018409295.1
655335138570730.5
data_[Nd4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.1652] _cell_length_b [5.1652] _cell_length_c [5.1652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdN] _chemical_formula_sum '[Nd4 N4]' _cell_volume [137.8069] _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 0.0000 0.0000 0.5000 1 N N1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NdN
14.701
14.7992
14.8165
14.8165
mp-2599
1
479499567210626.8
774553676129879.0
620076873642424.8
254074909228190.84
data_[Nd4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.1652] _cell_length_b [5.1652] _cell_length_c [5.1652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdN] _chemical_formula_sum '[Nd4 N4]' _cell_volume [137.8069] _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 0.0000 0.0000 0.5000 1 N N1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NdN
14.6808
14.8891
14.7924
14.405
mp-2600
0
980826362369157.2
2121302214385986.8
3262105564399098.0
4865030990751518.0
data_[Ba1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2625] _cell_length_b [4.2625] _cell_length_c [4.2625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaTe] _chemical_formula_sum '[Ba1 Te1]' _cell_volume [77.4431] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 ]
0.8105046739620301
Ricci_MP
BaTe
14.9916
15.3266
15.5135
15.6871
mp-2600
1
657517805760468.4
1595366551351840.0
2665251983422010.0
4154463478987657.5
data_[Ba1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2625] _cell_length_b [4.2625] _cell_length_c [4.2625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaTe] _chemical_formula_sum '[Ba1 Te1]' _cell_volume [77.4431] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 ]
0.8105046739620301
Ricci_MP
BaTe
14.8179
15.2029
15.4257
15.6185
mp-2602
0
320762909.0641188
158708711961.25394
200368592076.0356
1458822599409.9285
data_[Nd4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0466] _cell_length_b [6.0466] _cell_length_c [6.0466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdAs] _chemical_formula_sum '[Nd4 As4]' _cell_volume [221.0759] _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 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NdAs
8.5062
11.2006
11.3018
12.164
mp-2602
1
545748642351.217
4930773987437.084
14059317862227.588
25529656716604.785
data_[Nd4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0466] _cell_length_b [6.0466] _cell_length_c [6.0466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdAs] _chemical_formula_sum '[Nd4 As4]' _cell_volume [221.0759] _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 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NdAs
11.737
12.6929
13.148
13.407
mp-2605
0
1369795293521199.8
2068755882439127.2
2618580560134128.5
3245720542940166.5
data_[Ca4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8393] _cell_length_b [4.8393] _cell_length_c [4.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaO] _chemical_formula_sum '[Ca4 O4]' _cell_volume [113.3283] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 O O1 4 0.0000 0.0000 0.5000 1 ]
3.6447063599003298
Ricci_MP
CaO
15.1367
15.3157
15.4181
15.5113
mp-2605
1
1148711442125091.8
2127832864616056.8
2986229211274561.0
4067999866427215.0
data_[Ca4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8393] _cell_length_b [4.8393] _cell_length_c [4.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaO] _chemical_formula_sum '[Ca4 O4]' _cell_volume [113.3283] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 O O1 4 0.0000 0.0000 0.5000 1 ]
3.6447063599003298
Ricci_MP
CaO
15.0602
15.3279
15.4751
15.6094
mp-2606
0
196732570059748.1
319282864321059.9
503813059614200.2
808156482542410.4
data_[Ba1Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.6071] _cell_length_b [5.6071] _cell_length_c [4.4211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [BaPd5] _chemical_formula_sum '[Ba1 Pd5]' _cell_volume [120.3743] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Pd Pd1 3 0.0000 0.5000 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
BaPd5
14.2939
14.5042
14.7023
14.9075
mp-2606
1
198102976163680.03
335396857455560.8
528028674147142.5
835486254350065.0
data_[Ba1Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.6071] _cell_length_b [5.6071] _cell_length_c [4.4211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [BaPd5] _chemical_formula_sum '[Ba1 Pd5]' _cell_volume [120.3743] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Pd Pd1 3 0.0000 0.5000 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
BaPd5
14.2969
14.5256
14.7227
14.9219
mp-2607
0
96851354249164.28
758812595197414.5
2244595541441796.8
5436113898167113.0
data_[U1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2056] _cell_length_b [4.2056] _cell_length_c [4.2056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [UGe3] _chemical_formula_sum '[U1 Ge3]' _cell_volume [74.3869] _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 [ U U0 1 0.0000 0.0000 0.0000 1 Ge Ge1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
UGe3
13.9861
14.8801
15.3511
15.7353
mp-2607
1
85048764931059.97
752229492351643.4
2261704254965286.5
5493607091536085.0
data_[U1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2056] _cell_length_b [4.2056] _cell_length_c [4.2056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [UGe3] _chemical_formula_sum '[U1 Ge3]' _cell_volume [74.3869] _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 [ U U0 1 0.0000 0.0000 0.0000 1 Ge Ge1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
UGe3
13.9297
14.8764
15.3544
15.7399
mp-2611
0
333620243008335.94
532632150219353.06
731317467875182.1
965887824527984.6
data_[Ba4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.8263] _cell_length_b [4.8263] _cell_length_c [14.9112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [BaGe2] _chemical_formula_sum '[Ba4 Ge8]' _cell_volume [347.3268] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ge Ge1 8 0.0000 0.0000 0.0831 1 ]
0.0
Ricci_MP
BaGe2
14.5233
14.7264
14.8641
14.9849
mp-2611
1
398555429598878.4
637876031977171.6
853129475267879.6
1080896013258837.0
data_[Ba4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.8263] _cell_length_b [4.8263] _cell_length_c [14.9112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [BaGe2] _chemical_formula_sum '[Ba4 Ge8]' _cell_volume [347.3268] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ge Ge1 8 0.0000 0.0000 0.0831 1 ]
0.0
Ricci_MP
BaGe2
14.6005
14.8047
14.931
15.0338
mp-2612
0
5256219901456052.0
1.0617890950097272e+16
1.5326584485434726e+16
1.5531864955714586e+16
data_[Ge4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0086] _cell_length_b [6.0086] _cell_length_c [6.0086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GeTe] _chemical_formula_sum '[Ge4 Te4]' _cell_volume [216.9275] _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 [ Ge Ge0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.5000 1 ]
0.41449740464745
Ricci_MP
GeTe
15.7207
16.026
16.1854
16.1912
mp-2612
1
6318689724661800.0
1.325483154120153e+16
1.923974882360302e+16
2.067950147016633e+16
data_[Ge4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0086] _cell_length_b [6.0086] _cell_length_c [6.0086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GeTe] _chemical_formula_sum '[Ge4 Te4]' _cell_volume [216.9275] _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 [ Ge Ge0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.0000 0.0000 0.5000 1 ]
0.41449740464745
Ricci_MP
GeTe
15.8006
16.1224
16.2842
16.3155
mp-2613
0
360350538450636.25
649171263629790.9
748090291610677.5
720788917466252.5
data_[La1Cu5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.1602] _cell_length_b [5.1602] _cell_length_c [4.1376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaCu5] _chemical_formula_sum '[La1 Cu5]' _cell_volume [95.4113] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Cu Cu1 3 0.0000 0.5000 0.5000 1 Cu Cu2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
LaCu5
14.5567
14.8124
14.874
14.8578
mp-2613
1
362753197001577.6
636271669437315.0
730230364732206.8
701984437893170.6
data_[La1Cu5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.1602] _cell_length_b [5.1602] _cell_length_c [4.1376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaCu5] _chemical_formula_sum '[La1 Cu5]' _cell_volume [95.4113] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Cu Cu1 3 0.0000 0.5000 0.5000 1 Cu Cu2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
LaCu5
14.5596
14.8036
14.8635
14.8463
mp-2617
0
17197621734811.578
34133323952895.26
53316223728378.21
104629672656546.62
data_[B8Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9725] _cell_length_b [5.0124] _cell_length_c [5.5317] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0857] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [B2Pd5] _chemical_formula_sum '[B8 Pd20]' _cell_volume [356.9464] _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 [ B B0 8 0.1143 0.2983 0.0785 1 Pd Pd1 8 0.0960 0.0910 0.4195 1 Pd Pd2 8 0.2122 0.4294 0.8149 1 Pd Pd3 4 0.0000 0.4313 0.7500 1 ]
0.0
Ricci_MP
B2Pd5
13.2355
13.5332
13.7269
14.0197
mp-2617
1
10700880726773.566
30876317344644.293
47214079427276.79
94353772641999.28
data_[B8Pd20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9725] _cell_length_b [5.0124] _cell_length_c [5.5317] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0857] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [B2Pd5] _chemical_formula_sum '[B8 Pd20]' _cell_volume [356.9464] _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 [ B B0 8 0.1143 0.2983 0.0785 1 Pd Pd1 8 0.0960 0.0910 0.4195 1 Pd Pd2 8 0.2122 0.4294 0.8149 1 Pd Pd3 4 0.0000 0.4313 0.7500 1 ]
0.0
Ricci_MP
B2Pd5
13.0294
13.4896
13.6741
13.9748
mp-2619
0
719513466165685.9
818642121934584.4
1096999132437662.0
2204480081109859.2
data_[Fe2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0148] _cell_length_b [4.0148] _cell_length_c [5.0198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [FeSb] _chemical_formula_sum '[Fe2 Sb2]' _cell_volume [70.0717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
FeSb
14.857
14.9131
15.0402
15.3433
mp-2619
1
729115722564177.8
825020889017939.0
1109329973224836.4
2222412812173147.2
data_[Fe2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0148] _cell_length_b [4.0148] _cell_length_c [5.0198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [FeSb] _chemical_formula_sum '[Fe2 Sb2]' _cell_volume [70.0717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
FeSb
14.8628
14.9165
15.0451
15.3468
mp-2620
0
40064884301823.84
87045833694562.61
144581456609079.22
217956632575968.38
data_[Dy4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2855] _cell_length_b [10.5396] _cell_length_c [3.8347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DySi] _chemical_formula_sum '[Dy4 Si4]' _cell_volume [173.2041] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1401 0.2500 1 Si Si1 4 0.0000 0.4237 0.2500 1 ]
0.0
Ricci_MP
DySi
13.6028
13.9397
14.1601
14.3384
mp-2620
1
41974636168748.45
88996041818507.92
147537176759426.16
223148677121098.1
data_[Dy4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2855] _cell_length_b [10.5396] _cell_length_c [3.8347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DySi] _chemical_formula_sum '[Dy4 Si4]' _cell_volume [173.2041] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1401 0.2500 1 Si Si1 4 0.0000 0.4237 0.2500 1 ]
0.0
Ricci_MP
DySi
13.623
13.9494
14.1689
14.3486
mp-2622
0
62674264464425.96
80667012635901.47
15489845818153.584
33119774565942.285
data_[Pa12As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.5746] _cell_length_b [8.5746] _cell_length_c [8.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Pa3As4] _chemical_formula_sum '[Pa12 As16]' _cell_volume [630.4413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 12 0.0000 0.2500 0.3750 1 As As1 16 0.0791 0.0791 0.0791 1 ]
0.0
Ricci_MP
Pa3As4
13.7971
13.9067
13.19
13.5201
mp-2622
1
69648086426197.27
90065375433244.58
19859567897726.613
27251129510960.76
data_[Pa12As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.5746] _cell_length_b [8.5746] _cell_length_c [8.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Pa3As4] _chemical_formula_sum '[Pa12 As16]' _cell_volume [630.4413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 12 0.0000 0.2500 0.3750 1 As As1 16 0.0791 0.0791 0.0791 1 ]
0.0
Ricci_MP
Pa3As4
13.8429
13.9546
13.298
13.4354
mp-2624
0
2115526022028354.5
3464604457500054.5
4607027490548661.0
6033158183923359.0
data_[Al4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2338] _cell_length_b [6.2338] _cell_length_c [6.2338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlSb] _chemical_formula_sum '[Al4 Sb4]' _cell_volume [242.2424] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.2500 0.2500 0.7500 1 ]
1.22730144054565
Ricci_MP
AlSb
15.3254
15.5397
15.6634
15.7805
mp-2624
1
2818390080723856.5
5301374595822159.0
7416002573195894.0
9964739768042426.0
data_[Al4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2338] _cell_length_b [6.2338] _cell_length_c [6.2338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlSb] _chemical_formula_sum '[Al4 Sb4]' _cell_volume [242.2424] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.2500 0.2500 0.7500 1 ]
1.22730144054565
Ricci_MP
AlSb
15.45
15.7244
15.8702
15.9985
mp-2625
0
27811655368412.176
34296494736810.426
39573810124395.59
74035395349395.58
data_[U16C24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.0504] _cell_length_b [8.0504] _cell_length_c [8.0504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [U2C3] _chemical_formula_sum '[U16 C24]' _cell_volume [521.7293] _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 16 0.0491 0.0491 0.0491 1 C C1 24 0.0000 0.2500 0.2858 1 ]
0.0
Ricci_MP
U2C3
13.4442
13.5352
13.5974
13.8694
mp-2625
1
25935236669368.77
33530922302659.297
38796709464667.48
72751390888245.0
data_[U16C24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.0504] _cell_length_b [8.0504] _cell_length_c [8.0504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [U2C3] _chemical_formula_sum '[U16 C24]' _cell_volume [521.7293] _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 16 0.0491 0.0491 0.0491 1 C C1 24 0.0000 0.2500 0.2858 1 ]
0.0
Ricci_MP
U2C3
13.4139
13.5254
13.5888
13.8618
mp-2626
0
232763813730786.16
420292261473916.2
488745177153504.7
451526124429238.0
data_[Zr12Rh20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.8053] _cell_length_b [7.0601] _cell_length_c [8.7225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Zr3Rh5] _chemical_formula_sum '[Zr12 Rh20]' _cell_volume [542.2474] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2083 0.0000 0.0000 1 Zr Zr1 4 0.0000 0.4345 0.2500 1 Rh Rh2 8 0.0000 0.2883 0.5269 1 Rh Rh3 8 0.2344 0.2594 0.7500 1 Rh Rh4 4 0.0000 0.0131 0.2500 1 ]
0.0
Ricci_MP
Zr3Rh5
14.3669
14.6236
14.6891
14.6547
mp-2626
1
232960117511570.16
422253941563507.4
494655497860006.2
455700891808997.44
data_[Zr12Rh20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.8053] _cell_length_b [7.0601] _cell_length_c [8.7225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Zr3Rh5] _chemical_formula_sum '[Zr12 Rh20]' _cell_volume [542.2474] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2083 0.0000 0.0000 1 Zr Zr1 4 0.0000 0.4345 0.2500 1 Rh Rh2 8 0.0000 0.2883 0.5269 1 Rh Rh3 8 0.2344 0.2594 0.7500 1 Rh Rh4 4 0.0000 0.0131 0.2500 1 ]
0.0
Ricci_MP
Zr3Rh5
14.3673
14.6256
14.6943
14.6587
mp-2627
0
107409251788.9992
11145267824024.145
26043647302204.49
53430703187887.98
data_[Dy4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8262] _cell_length_b [5.8262] _cell_length_c [5.8262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyAs] _chemical_formula_sum '[Dy4 As4]' _cell_volume [197.7675] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
DyAs
11.031
13.0471
13.4157
13.7278
mp-2627
1
14884323771522.64
32560621644443.25
67886245261455.19
139089061065422.69
data_[Dy4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8262] _cell_length_b [5.8262] _cell_length_c [5.8262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyAs] _chemical_formula_sum '[Dy4 As4]' _cell_volume [197.7675] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
DyAs
13.1727
13.5127
13.8318
14.1433
mp-2628
0
8498217615280.449
316368946328268.6
1098376457278249.4
1809229379959920.0
data_[Dy8Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1669] _cell_length_b [7.1669] _cell_length_c [7.1669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [DyCo2] _chemical_formula_sum '[Dy8 Co16]' _cell_volume [368.1199] _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 Co Co1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
DyCo2
12.9293
14.5002
15.0408
15.2575
mp-2628
1
2240720533649.533
358986255976193.4
1155500057859424.8
1860542373463076.8
data_[Dy8Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1669] _cell_length_b [7.1669] _cell_length_c [7.1669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [DyCo2] _chemical_formula_sum '[Dy8 Co16]' _cell_volume [368.1199] _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 Co Co1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
DyCo2
12.3504
14.5551
15.0628
15.2696
mp-2629
0
92927939287497.64
147724284835302.66
198497198462577.84
263834399482312.28
data_[Ce21O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.3702] _cell_length_b [10.3702] _cell_length_c [9.5998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce7O12] _chemical_formula_sum '[Ce21 O36]' _cell_volume [894.0635] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 18 0.0465 0.7919 0.6537 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 O O2 18 0.0349 0.8150 0.3976 1 O O3 18 0.0366 0.8219 0.8937 1 ]
0.0
Ricci_MP
Ce7O12
13.9681
14.1695
14.2978
14.4213
mp-2629
1
91448105044614.88
146272885887630.84
197196182074131.2
262874467537062.28
data_[Ce21O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.3702] _cell_length_b [10.3702] _cell_length_c [9.5998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce7O12] _chemical_formula_sum '[Ce21 O36]' _cell_volume [894.0635] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 18 0.0465 0.7919 0.6537 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 O O2 18 0.0349 0.8150 0.3976 1 O O3 18 0.0366 0.8219 0.8937 1 ]
0.0
Ricci_MP
Ce7O12
13.9612
14.1652
14.2949
14.4197
mp-2630
0
956294443041144.4
1536071091550800.8
1950740945329868.0
2248071339478532.8
data_[Sr2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1296] _cell_length_b [4.1296] _cell_length_c [6.8151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrC2] _chemical_formula_sum '[Sr2 C4]' _cell_volume [116.2231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.4073 1 ]
1.6720034812777
Ricci_MP
SrC2
14.9806
15.1864
15.2902
15.3518
mp-2630
1
729443373514738.9
1532721375335427.8
2304299491538854.0
3335664403005670.5
data_[Sr2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1296] _cell_length_b [4.1296] _cell_length_c [6.8151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrC2] _chemical_formula_sum '[Sr2 C4]' _cell_volume [116.2231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.4073 1 ]
1.6720034812777
Ricci_MP
SrC2
14.863
15.1855
15.3625
15.5232
mp-2631
0
47397151141025.47
54761751334742.586
183511875444801.3
587265042609124.1
data_[Ba8Al10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1204] _cell_length_b [6.1204] _cell_length_c [17.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ba4Al5] _chemical_formula_sum '[Ba8 Al10]' _cell_volume [582.4485] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1437 1 Ba Ba1 4 0.3333 0.6667 0.9297 1 Al Al2 6 0.0193 0.5096 0.7500 1 Al Al3 4 0.3333 0.6667 0.3625 1 ]
0.0
Ricci_MP
Ba4Al5
13.6758
13.7385
14.2637
14.7688
mp-2631
1
66543608744238.66
127252418656239.31
249841095110336.75
577514602843644.4
data_[Ba8Al10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1204] _cell_length_b [6.1204] _cell_length_c [17.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ba4Al5] _chemical_formula_sum '[Ba8 Al10]' _cell_volume [582.4485] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1437 1 Ba Ba1 4 0.3333 0.6667 0.9297 1 Al Al2 6 0.0193 0.5096 0.7500 1 Al Al3 4 0.3333 0.6667 0.3625 1 ]
0.0
Ricci_MP
Ba4Al5
13.8231
14.1047
14.3977
14.7616
mp-2632
0
759191017729898.4
703218398434818.2
609566423068202.9
488027290409069.3
data_[Tl4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9098] _cell_length_b [7.2702] _cell_length_c [5.0361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TlF3] _chemical_formula_sum '[Tl4 F12]' _cell_volume [216.3749] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1294 0.7500 0.5392 1 F F1 8 0.1581 0.0703 0.3308 1 F F2 4 0.0402 0.2500 0.8572 1 ]
1.25599584482602
Ricci_MP
TlF3
14.8804
14.8471
14.785
14.6884
mp-2632
1
161814919597779.03
426905891874769.3
767734639757362.5
1336283944535114.2
data_[Tl4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9098] _cell_length_b [7.2702] _cell_length_c [5.0361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TlF3] _chemical_formula_sum '[Tl4 F12]' _cell_volume [216.3749] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1294 0.7500 0.5392 1 F F1 8 0.1581 0.0703 0.3308 1 F F2 4 0.0402 0.2500 0.8572 1 ]
1.25599584482602
Ricci_MP
TlF3
14.209
14.6303
14.8852
15.1259
mp-2634
0
404221210085027.1
973107301586825.0
1617232645215168.2
2404094420327896.5
data_[Nb1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.9762] _cell_length_b [2.9762] _cell_length_c [2.8987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NbN] _chemical_formula_sum '[Nb1 N1]' _cell_volume [22.2356] _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 [ Nb Nb0 1 0.0000 0.0000 0.0000 1 N N1 1 0.6667 0.3333 0.5000 1 ]
0.0
Ricci_MP
NbN
14.6066
14.9882
15.2088
15.381
mp-2634
1
319901822224602.75
748633984207038.9
1211821496136985.2
1781291799381689.2
data_[Nb1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.9762] _cell_length_b [2.9762] _cell_length_c [2.8987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NbN] _chemical_formula_sum '[Nb1 N1]' _cell_volume [22.2356] _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 [ Nb Nb0 1 0.0000 0.0000 0.0000 1 N N1 1 0.6667 0.3333 0.5000 1 ]
0.0
Ricci_MP
NbN
14.505
14.8743
15.0834
15.2507
mp-2636
0
325353642701891.75
696727640433983.5
1033756924766022.0
1608861092282021.2
data_[Gd1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8269] _cell_length_b [3.8269] _cell_length_c [3.8269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GdMg] _chemical_formula_sum '[Gd1 Mg1]' _cell_volume [56.0446] _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 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
GdMg
14.5124
14.8431
15.0144
15.2065
mp-2636
1
350502773433693.4
754709802776525.1
1106861934251426.4
1671049781741751.2
data_[Gd1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8269] _cell_length_b [3.8269] _cell_length_c [3.8269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [GdMg] _chemical_formula_sum '[Gd1 Mg1]' _cell_volume [56.0446] _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 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
GdMg
14.5447
14.8778
15.0441
15.223
mp-2639
0
366662629724910.06
209888215419499.4
85161793660754.8
2173603778568.7937
data_[Na3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7460] _cell_length_b [4.7460] _cell_length_c [4.7460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Na3N] _chemical_formula_sum '[Na3 N1]' _cell_volume [106.8985] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.5000 1 N N1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Na3N
14.5643
14.322
13.9302
12.3372
mp-2639
1
22443791014000.68
17800796144910.332
28833802147722.176
82867517714197.88
data_[Na3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7460] _cell_length_b [4.7460] _cell_length_c [4.7460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Na3N] _chemical_formula_sum '[Na3 N1]' _cell_volume [106.8985] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.5000 1 N N1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Na3N
13.3511
13.2504
13.4599
13.9184
mp-2640
0
259348525.5090189
6841857365342.6455
17346320684503.447
35973838929877.3
data_[Tb4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8538] _cell_length_b [5.8538] _cell_length_c [5.8538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbAs] _chemical_formula_sum '[Tb4 As4]' _cell_volume [200.5893] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TbAs
8.4139
12.8352
13.2392
13.556
mp-2640
1
16917911893204.318
27579971503642.05
55515446918551.77
114086910456513.84
data_[Tb4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8538] _cell_length_b [5.8538] _cell_length_c [5.8538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbAs] _chemical_formula_sum '[Tb4 As4]' _cell_volume [200.5893] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TbAs
13.2283
13.4406
13.7444
14.0572
mp-2643
0
837234134320876.6
1730222649649478.0
2352430613769860.5
2639251782745691.5
data_[Ti6Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.1392] _cell_length_b [3.1392] _cell_length_c [19.8653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti3Cu4] _chemical_formula_sum '[Ti6 Cu8]' _cell_volume [195.7641] _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 [ Ti Ti0 4 0.0000 0.0000 0.2926 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.1348 1 Cu Cu3 4 0.0000 0.0000 0.4297 1 ]
0.0
Ricci_MP
Ti3Cu4
14.9228
15.2381
15.3715
15.4215
mp-2643
1
818985925775784.4
1707212176128005.2
2333408835378023.5
2626740149718542.5
data_[Ti6Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.1392] _cell_length_b [3.1392] _cell_length_c [19.8653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti3Cu4] _chemical_formula_sum '[Ti6 Cu8]' _cell_volume [195.7641] _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 [ Ti Ti0 4 0.0000 0.0000 0.2926 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.1348 1 Cu Cu3 4 0.0000 0.0000 0.4297 1 ]
0.0
Ricci_MP
Ti3Cu4
14.9133
15.2323
15.368
15.4194
mp-2644
0
51668004233862.805
166127544081480.72
341067115326532.2
737955499162805.1
data_[Co2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.8742] _cell_length_b [3.8742] _cell_length_c [5.2059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CoSb] _chemical_formula_sum '[Co2 Sb2]' _cell_volume [67.6696] _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 Sb Sb1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
CoSb
13.7132
14.2204
14.5328
14.868
mp-2644
1
50671546296291.53
163680169096880.03
334160183986561.8
719099445283116.1
data_[Co2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.8742] _cell_length_b [3.8742] _cell_length_c [5.2059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CoSb] _chemical_formula_sum '[Co2 Sb2]' _cell_volume [67.6696] _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 Sb Sb1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
CoSb
13.7048
14.214
14.524
14.8568
mp-2645
0
351666751203259.3
628952293210688.2
958579974262230.0
1475575485693673.5
data_[Yb1Ni5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.8126] _cell_length_b [4.8126] _cell_length_c [3.9384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [YbNi5] _chemical_formula_sum '[Yb1 Ni5]' _cell_volume [78.9953] _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 Ni Ni1 3 0.0000 0.5000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
YbNi5
14.5461
14.7986
14.9816
15.169
mp-2645
1
333416965997241.4
619683528774501.1
954867871662676.0
1473742593996575.2
data_[Yb1Ni5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.8126] _cell_length_b [4.8126] _cell_length_c [3.9384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [YbNi5] _chemical_formula_sum '[Yb1 Ni5]' _cell_volume [78.9953] _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 Ni Ni1 3 0.0000 0.5000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
YbNi5
14.523
14.7922
14.9799
15.1684
mp-2646
0
302303784984077.8
710514988756476.4
892221225188111.5
480063072048504.8
data_[Mg3Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6007] _cell_length_b [4.6007] _cell_length_c [7.2813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg3Sb2] _chemical_formula_sum '[Mg3 Sb2]' _cell_volume [133.4742] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.3683 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.3333 0.6667 0.7747 1 ]
0.09639632732405
Ricci_MP
Mg3Sb2
14.4804
14.8516
14.9505
14.6813
mp-2646
1
1249731896971637.0
2891320075811029.0
4368645404738977.0
5515329319723643.0
data_[Mg3Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6007] _cell_length_b [4.6007] _cell_length_c [7.2813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg3Sb2] _chemical_formula_sum '[Mg3 Sb2]' _cell_volume [133.4742] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.3683 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.3333 0.6667 0.7747 1 ]
0.09639632732405
Ricci_MP
Mg3Sb2
15.0968
15.4611
15.6403
15.7416
mp-2649
0
864943668366697.6
1359893383638001.0
1842162853272155.2
2369620620523945.0
data_[Zr10Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.5193] _cell_length_b [8.5193] _cell_length_c [5.7991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Zr5Sb3] _chemical_formula_sum '[Zr10 Sb6]' _cell_volume [364.5008] _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 6 0.0000 0.2526 0.7500 1 Zr Zr1 4 0.3333 0.6667 0.5000 1 Sb Sb2 6 0.0000 0.3878 0.2500 1 ]
0.0
Ricci_MP
Zr5Sb3
14.937
15.1335
15.2653
15.3747
mp-2649
1
840782067825864.1
1358909708016112.8
1854010180908542.0
2384679360391295.0
data_[Zr10Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.5193] _cell_length_b [8.5193] _cell_length_c [5.7991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Zr5Sb3] _chemical_formula_sum '[Zr10 Sb6]' _cell_volume [364.5008] _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 6 0.0000 0.2526 0.7500 1 Zr Zr1 4 0.3333 0.6667 0.5000 1 Sb Sb2 6 0.0000 0.3878 0.2500 1 ]
0.0
Ricci_MP
Zr5Sb3
14.9247
15.1332
15.2681
15.3774
mp-2650
0
128456601940890.3
101366221564878.0
83149845853474.61
66959909697647.375
data_[P16S28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5033] _cell_length_b [18.7319] _cell_length_c [11.6552] _cell_angle_alpha [90.0000] _cell_angle_beta [123.6518] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [P4S7] _chemical_formula_sum '[P16 S28]' _cell_volume [1363.6294] _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 [ P P0 4 0.0221 0.0462 0.2385 1 P P1 4 0.1116 0.2044 0.1512 1 P P2 4 0.3883 0.1699 0.4854 1 P P3 4 0.3978 0.1238 0.2148 1 S S4 4 0.1401 0.6334 0.3945 1 S S5 4 0.1598 0.0325 0.7840 1 S S6 4 0.1823 0.0822 0.4469 1 S S7 4 0.2109 0.2477 0.8430 1 S S8 4 0.2539 0.0231 0.1946 1 S S9 4 0.3960 0.6421 0.0699 1 S S10 4 0.4733 0.6967 0.8232 1 ]
2.7501049041189702
Ricci_MP
P4S7
14.1088
14.0059
13.9199
13.8258
mp-2650
1
259594788910871.25
223331440111240.1
200402821299441.1
184607523907631.97
data_[P16S28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5033] _cell_length_b [18.7319] _cell_length_c [11.6552] _cell_angle_alpha [90.0000] _cell_angle_beta [123.6518] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [P4S7] _chemical_formula_sum '[P16 S28]' _cell_volume [1363.6294] _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 [ P P0 4 0.0221 0.0462 0.2385 1 P P1 4 0.1116 0.2044 0.1512 1 P P2 4 0.3883 0.1699 0.4854 1 P P3 4 0.3978 0.1238 0.2148 1 S S4 4 0.1401 0.6334 0.3945 1 S S5 4 0.1598 0.0325 0.7840 1 S S6 4 0.1823 0.0822 0.4469 1 S S7 4 0.2109 0.2477 0.8430 1 S S8 4 0.2539 0.0231 0.1946 1 S S9 4 0.3960 0.6421 0.0699 1 S S10 4 0.4733 0.6967 0.8232 1 ]
2.7501049041189702
Ricci_MP
P4S7
14.4143
14.3489
14.3019
14.2662
mp-2651
0
513436819613327.5
609054895031435.6
576407477413952.6
485350414097608.2
data_[Pr6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [7.1465] _cell_length_b [7.1465] _cell_length_c [7.3345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [PrF3] _chemical_formula_sum '[Pr6 F18]' _cell_volume [324.4046] _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 [ Pr Pr0 6 0.0000 0.3440 0.7500 1 F F1 12 0.0624 0.3717 0.4195 1 F F2 4 0.3333 0.6667 0.6831 1 F F3 2 0.0000 0.0000 0.2500 1 ]
7.596901357418661
Ricci_MP
PrF3
14.7105
14.7847
14.7607
14.6861
mp-2651
1
492856279545411.3
501037410813511.0
487268418548878.3
458710301970831.3
data_[Pr6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [7.1465] _cell_length_b [7.1465] _cell_length_c [7.3345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [PrF3] _chemical_formula_sum '[Pr6 F18]' _cell_volume [324.4046] _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 [ Pr Pr0 6 0.0000 0.3440 0.7500 1 F F1 12 0.0624 0.3717 0.4195 1 F F2 4 0.3333 0.6667 0.6831 1 F F3 2 0.0000 0.0000 0.2500 1 ]
7.596901357418661
Ricci_MP
PrF3
14.6927
14.6999
14.6878
14.6615
mp-2652
0
859096143929626.9
784693436112058.6
709713996575367.5
619261426454703.9
data_[Y32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [10.7039] _cell_length_b [10.7039] _cell_length_c [10.7039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Y2O3] _chemical_formula_sum '[Y32 O48]' _cell_volume [1226.3796] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 24 0.0000 0.2500 0.2827 1 Y Y1 8 0.0000 0.0000 0.0000 1 O O2 48 0.0983 0.1410 0.6298 1 ]
4.05600642694423
Ricci_MP
Y2O3
14.934
14.8947
14.8511
14.7919
mp-2652
1
239332544491632.72
589752674827784.5
968988768098451.6
1430202260139949.0
data_[Y32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [10.7039] _cell_length_b [10.7039] _cell_length_c [10.7039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Y2O3] _chemical_formula_sum '[Y32 O48]' _cell_volume [1226.3796] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 24 0.0000 0.2500 0.2827 1 Y Y1 8 0.0000 0.0000 0.0000 1 O O2 48 0.0983 0.1410 0.6298 1 ]
4.05600642694423
Ricci_MP
Y2O3
14.379
14.7707
14.9863
15.1554
mp-2653
0
817859257715894.6
1494414464990877.8
2102716452290047.2
2926083336943784.0
data_[B2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [2.5539] _cell_length_b [2.5539] _cell_length_c [4.2269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [BN] _chemical_formula_sum '[B2 N2]' _cell_volume [23.8764] _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 [ B B0 2 0.3333 0.6667 0.4997 1 N N1 2 0.3333 0.6667 0.1253 1 ]
5.241606421724431
Ricci_MP
BN
14.9127
15.1745
15.3228
15.4663
mp-2653
1
554284472669050.8
1239345491846539.0
1945531058581943.2
2938223096577522.0
data_[B2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [2.5539] _cell_length_b [2.5539] _cell_length_c [4.2269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [BN] _chemical_formula_sum '[B2 N2]' _cell_volume [23.8764] _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 [ B B0 2 0.3333 0.6667 0.4997 1 N N1 2 0.3333 0.6667 0.1253 1 ]
5.241606421724431
Ricci_MP
BN
14.7437
15.0932
15.289
15.4681
mp-2654
0
1282213253142723.2
1397248706231639.2
1403730168945409.2
1349050087466572.8
data_[Al12S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_1] _cell_length_a [6.6101] _cell_length_b [6.6101] _cell_length_c [17.2814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [169] _chemical_formula_structural [Al2S3] _chemical_formula_sum '[Al12 S18]' _cell_volume [653.9317] _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 0.0058 0.3064 0.0172 1 Al Al1 6 0.0093 0.3513 0.3828 1 S S2 6 0.0033 0.6604 0.0150 1 S S3 6 0.0409 0.7064 0.3742 1 S S4 6 0.0454 0.3464 0.1615 1 ]
2.8170040913387804
Ricci_MP
Al2S3
15.108
15.1453
15.1473
15.13
mp-2654
1
1076407284321979.6
2390028275933623.5
3267181298253364.0
3704230566340037.5
data_[Al12S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_1] _cell_length_a [6.6101] _cell_length_b [6.6101] _cell_length_c [17.2814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [169] _chemical_formula_structural [Al2S3] _chemical_formula_sum '[Al12 S18]' _cell_volume [653.9317] _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 0.0058 0.3064 0.0172 1 Al Al1 6 0.0093 0.3513 0.3828 1 S S2 6 0.0033 0.6604 0.0150 1 S S3 6 0.0409 0.7064 0.3742 1 S S4 6 0.0454 0.3464 0.1615 1 ]
2.8170040913387804
Ricci_MP
Al2S3
15.032
15.3784
15.5142
15.5687
mp-2656
0
852648252394498.4
1859087149440468.8
2776634243787256.5
3875245041569369.5
data_[Nd12S16] 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 [I-43d] _cell_length_a [8.5842] _cell_length_b [8.5842] _cell_length_c [8.5842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Nd3S4] _chemical_formula_sum '[Nd12 S16]' _cell_volume [632.5612] _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 12 0.0000 0.2500 0.3750 1 S S1 16 0.0744 0.0744 0.0744 1 ]
0.0
Ricci_MP
Nd3S4
14.9308
15.2693
15.4435
15.5883
mp-2656
1
821308282952445.6
1784655592832280.2
2660746677717224.5
3714425322140199.0
data_[Nd12S16] 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 [I-43d] _cell_length_a [8.5842] _cell_length_b [8.5842] _cell_length_c [8.5842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Nd3S4] _chemical_formula_sum '[Nd12 S16]' _cell_volume [632.5612] _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 12 0.0000 0.2500 0.3750 1 S S1 16 0.0744 0.0744 0.0744 1 ]
0.0
Ricci_MP
Nd3S4
14.9145
15.2516
15.425
15.5699
mp-2657
0
630705535848838.8
991197406163112.0
1285466454534832.2
1676470682208337.2
data_[Ti2O4] 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 [P4_2/mnm] _cell_length_a [4.6533] _cell_length_b [4.6533] _cell_length_c [2.9692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti2 O4]' _cell_volume [64.2920] _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 [ Ti Ti0 2 0.0000 0.0000 0.0000 1 O O1 4 0.1954 0.8046 0.5000 1 ]
1.78099867932893
Ricci_MP
TiO2
14.7998
14.9962
15.1091
15.2244
mp-2657
1
2905749959688157.0
3935054154765757.0
4394261421635429.5
4613899438715165.0
data_[Ti2O4] 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 [P4_2/mnm] _cell_length_a [4.6533] _cell_length_b [4.6533] _cell_length_c [2.9692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti2 O4]' _cell_volume [64.2920] _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 [ Ti Ti0 2 0.0000 0.0000 0.0000 1 O O1 4 0.1954 0.8046 0.5000 1 ]
1.78099867932893
Ricci_MP
TiO2
15.4633
15.595
15.6429
15.6641
mp-2658
0
8044347254258.293
78829512312009.84
193256995349348.16
514446775674268.3
data_[Al1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [2.8743] _cell_length_b [2.8743] _cell_length_c [2.8743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlFe] _chemical_formula_sum '[Al1 Fe1]' _cell_volume [23.7471] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
AlFe
12.9055
13.8967
14.2861
14.7113
mp-2658
1
11234148776010.994
86658458577560.44
205250950451868.75
533563611174204.3
data_[Al1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [2.8743] _cell_length_b [2.8743] _cell_length_c [2.8743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlFe] _chemical_formula_sum '[Al1 Fe1]' _cell_volume [23.7471] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
AlFe
13.0505
13.9378
14.3123
14.7272
mp-2659
0
1047432520948696.4
1579458303300661.8
1925788193583128.8
2209260770671877.5
data_[Li2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6851] _cell_length_b [3.3540] _cell_length_c [4.9886] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2684] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiN3] _chemical_formula_sum '[Li2 N6]' _cell_volume [90.8346] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 N N1 4 0.1058 0.5000 0.7433 1 N N2 2 0.0000 0.5000 0.5000 1 ]
3.64969964883864
Ricci_MP
LiN3
15.0201
15.1985
15.2846
15.3442
mp-2659
1
772222375285420.6
1378053958464329.8
1939573243557491.2
2466191372199026.5
data_[Li2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6851] _cell_length_b [3.3540] _cell_length_c [4.9886] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2684] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiN3] _chemical_formula_sum '[Li2 N6]' _cell_volume [90.8346] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 N N1 4 0.1058 0.5000 0.7433 1 N N2 2 0.0000 0.5000 0.5000 1 ]
3.64969964883864
Ricci_MP
LiN3
14.8877
15.1393
15.2877
15.392
mp-2661
0
128600346265823.8
382038418044161.06
798123449581702.4
1709024132477352.2
data_[Sr4Si4] 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 [Cmcm] _cell_length_a [4.8300] _cell_length_b [11.3044] _cell_length_c [4.0776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrSi] _chemical_formula_sum '[Sr4 Si4]' _cell_volume [222.6382] _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 0.3613 0.2500 1 Si Si1 4 0.0000 0.0635 0.2500 1 ]
0.0
Ricci_MP
SrSi
14.1092
14.5821
14.9021
15.2327
mp-2661
1
139648256709808.16
408793453847285.75
856418251416247.9
1810115219701344.8
data_[Sr4Si4] 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 [Cmcm] _cell_length_a [4.8300] _cell_length_b [11.3044] _cell_length_c [4.0776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrSi] _chemical_formula_sum '[Sr4 Si4]' _cell_volume [222.6382] _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 0.3613 0.2500 1 Si Si1 4 0.0000 0.0635 0.2500 1 ]
0.0
Ricci_MP
SrSi
14.145
14.6115
14.9327
15.2577
mp-2662
0
232754513178144.1
685646719837774.6
1122299972018374.0
1426688616236000.5
data_[Mn4P4] 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 [Pnma] _cell_length_a [5.1910] _cell_length_b [3.1539] _cell_length_c [5.8495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MnP] _chemical_formula_sum '[Mn4 P4]' _cell_volume [95.7694] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0044 0.2500 0.1959 1 P P1 4 0.1867 0.2500 0.5693 1 ]
0.0
Ricci_MP
MnP
14.3669
14.8361
15.0501
15.1543
mp-2662
1
223475896559830.72
664124133726263.9
1100442695576189.4
1411540228471754.8
data_[Mn4P4] 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 [Pnma] _cell_length_a [5.1910] _cell_length_b [3.1539] _cell_length_c [5.8495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MnP] _chemical_formula_sum '[Mn4 P4]' _cell_volume [95.7694] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0044 0.2500 0.1959 1 P P1 4 0.1867 0.2500 0.5693 1 ]
0.0
Ricci_MP
MnP
14.3492
14.8222
15.0416
15.1497
mp-2663
0
1590240518714221.0
1255839800511014.0
669717481922068.1
175516433504393.7
data_[Nb6Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.2063] _cell_length_b [5.2063] _cell_length_c [5.2063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Nb3Pt] _chemical_formula_sum '[Nb6 Pt2]' _cell_volume [141.1184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 6 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Nb3Pt
15.2015
15.0989
14.8259
14.2443
mp-2663
1
1669741902727142.0
1371815003679067.5
767774972949913.9
226365626146972.9
data_[Nb6Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.2063] _cell_length_b [5.2063] _cell_length_c [5.2063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Nb3Pt] _chemical_formula_sum '[Nb6 Pt2]' _cell_volume [141.1184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 6 0.0000 0.5000 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Nb3Pt
15.2226
15.1373
14.8852
14.3548
mp-2664
0
32558732987300.48
85083318104904.98
96845906071676.38
84467075331986.58
data_[Ti4O4] 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 [Fm-3m] _cell_length_a [4.2894] _cell_length_b [4.2894] _cell_length_c [4.2894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiO] _chemical_formula_sum '[Ti4 O4]' _cell_volume [78.9188] _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 0.0000 0.0000 0.0000 1 O O1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
TiO
13.5127
13.9298
13.9861
13.9267
mp-2664
1
33838095152877.5
87317755071005.58
99821035970301.56
88146848117184.36
data_[Ti4O4] 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 [Fm-3m] _cell_length_a [4.2894] _cell_length_b [4.2894] _cell_length_c [4.2894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiO] _chemical_formula_sum '[Ti4 O4]' _cell_volume [78.9188] _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 0.0000 0.0000 0.0000 1 O O1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
TiO
13.5294
13.9411
13.9992
13.9452
mp-2665
0
928051040084430.4
1634700536738180.8
1956933741622870.8
2211573313723514.8
data_[Pr8Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7106] _cell_length_b [7.7106] _cell_length_c [7.7106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PrRu2] _chemical_formula_sum '[Pr8 Ru16]' _cell_volume [458.4150] _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 [ Pr Pr0 8 0.0000 0.0000 0.0000 1 Ru Ru1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
PrRu2
14.9676
15.2134
15.2916
15.3447
mp-2665
1
889970469397107.9
1590091814465211.0
1916027922321916.8
2178286181640716.0
data_[Pr8Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7106] _cell_length_b [7.7106] _cell_length_c [7.7106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PrRu2] _chemical_formula_sum '[Pr8 Ru16]' _cell_volume [458.4150] _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 [ Pr Pr0 8 0.0000 0.0000 0.0000 1 Ru Ru1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
PrRu2
14.9494
15.2014
15.2824
15.3381
mp-2666
0
326170904732015.06
297670559211952.2
131915218937070.23
3026899020419.276
data_[Cr4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.5278] _cell_length_b [6.5278] _cell_length_c [5.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CrSb2] _chemical_formula_sum '[Cr4 Sb8]' _cell_volume [245.8955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.2500 1 Sb Sb1 8 0.1593 0.6593 0.5000 1 ]
0.0
Ricci_MP
CrSb2
14.5134
14.4737
14.1203
12.481
mp-2666
1
360083836071847.25
317302928093063.25
138598980163052.95
2624902381350.108
data_[Cr4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.5278] _cell_length_b [6.5278] _cell_length_c [5.7705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CrSb2] _chemical_formula_sum '[Cr4 Sb8]' _cell_volume [245.8955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.2500 1 Sb Sb1 8 0.1593 0.6593 0.5000 1 ]
0.0
Ricci_MP
CrSb2
14.5564
14.5015
14.1418
12.4191