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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-3803
0
315044604346906.06
469719124234773.0
482833657534762.5
370021757100339.7
data_[Ta8Al2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1075] _cell_length_b [3.1075] _cell_length_c [24.6820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ta4AlC3] _chemical_formula_sum '[Ta8 Al2 C6]' _cell_volume [206.4163] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.3333 0.6667 0.4454 1 Ta Ta1 4 0.3333 0.6667 0.8408 1 Al Al2 2 0.3333 0.6667 0.2500 1 C C3 4 0.0000 0.0000 0.1103 1 C C4 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ta4AlC3
14.4984
14.6718
14.6838
14.5682
mp-3803
1
315612925908372.06
506576939962983.6
540356685251034.0
419763091664142.5
data_[Ta8Al2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1075] _cell_length_b [3.1075] _cell_length_c [24.6820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ta4AlC3] _chemical_formula_sum '[Ta8 Al2 C6]' _cell_volume [206.4163] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.3333 0.6667 0.4454 1 Ta Ta1 4 0.3333 0.6667 0.8408 1 Al Al2 2 0.3333 0.6667 0.2500 1 C C3 4 0.0000 0.0000 0.1103 1 C C4 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ta4AlC3
14.4992
14.7046
14.7327
14.623
mp-3804
0
16364491379840.732
43712658673703.19
75740071912514.94
120069022101155.95
data_[Sr2P4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0666] _cell_length_b [4.0666] _cell_length_c [11.2781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(PRu)2] _chemical_formula_sum '[Sr2 P4 Ru4]' _cell_volume [186.5044] _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 P P1 4 0.0000 0.0000 0.3512 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Sr(PRu)2
13.2139
13.6406
13.8793
14.0794
mp-3804
1
15782922590907.836
40563820541565.11
70254918287578.27
111821575077039.48
data_[Sr2P4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0666] _cell_length_b [4.0666] _cell_length_c [11.2781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(PRu)2] _chemical_formula_sum '[Sr2 P4 Ru4]' _cell_volume [186.5044] _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 P P1 4 0.0000 0.0000 0.3512 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Sr(PRu)2
13.1982
13.6081
13.8467
14.0485
mp-3807
0
3662970600263890.5
4335653966433592.0
4397314621702425.5
4262534620284783.0
data_[Al16Cd8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.9705] _cell_length_b [10.9705] _cell_length_c [10.9705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2CdSe4] _chemical_formula_sum '[Al16 Cd8 Se32]' _cell_volume [1320.3151] _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 [ Al Al0 16 0.1250 0.1250 0.6250 1 Cd Cd1 8 0.0000 0.0000 0.0000 1 Se Se2 32 0.1110 0.1110 0.3890 1 ]
1.2612068248352102
Ricci_MP
Al2CdSe4
15.5638
15.6371
15.6432
15.6297
mp-3807
1
72098514601036.45
223552997982559.88
524019381419303.1
1248772425249550.0
data_[Al16Cd8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.9705] _cell_length_b [10.9705] _cell_length_c [10.9705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2CdSe4] _chemical_formula_sum '[Al16 Cd8 Se32]' _cell_volume [1320.3151] _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 [ Al Al0 16 0.1250 0.1250 0.6250 1 Cd Cd1 8 0.0000 0.0000 0.0000 1 Se Se2 32 0.1110 0.1110 0.3890 1 ]
1.2612068248352102
Ricci_MP
Al2CdSe4
13.8579
14.3494
14.7193
15.0965
mp-3808
0
471459618638473.5
631482642389657.4
778262992781902.9
1000878001719253.6
data_[K4U2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3630] _cell_length_b [4.3630] _cell_length_c [13.4423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2UO4] _chemical_formula_sum '[K4 U2 O8]' _cell_volume [255.8809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.3477 1 U U1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1452 1 O O3 4 0.0000 0.5000 0.0000 1 ]
1.9744988299573905
Ricci_MP
K2UO4
14.6734
14.8004
14.8911
15.0004
mp-3808
1
76820160331942.25
114313514030640.77
184976691115560.62
303975558074827.2
data_[K4U2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3630] _cell_length_b [4.3630] _cell_length_c [13.4423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2UO4] _chemical_formula_sum '[K4 U2 O8]' _cell_volume [255.8809] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.3477 1 U U1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1452 1 O O3 4 0.0000 0.5000 0.0000 1 ]
1.9744988299573905
Ricci_MP
K2UO4
13.8855
14.0581
14.2671
14.4828
mp-3810
0
2838801590642461.0
3324789919741054.5
3368576582994093.0
3005173699734477.0
data_[Hg1As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9560] _cell_length_b [4.9560] _cell_length_c [5.1142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Hg(AsO3)2] _chemical_formula_sum '[Hg1 As2 O6]' _cell_volume [108.7870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.0000 0.0000 0.0000 1 As As1 2 0.3333 0.6667 0.5000 1 O O2 6 0.0000 0.3799 0.2956 1 ]
0.7077953055824601
Ricci_MP
Hg(AsO3)2
15.4531
15.5218
15.5274
15.4779
mp-3810
1
110370265399755.56
259318857032383.6
494965995858197.2
942330202996573.4
data_[Hg1As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9560] _cell_length_b [4.9560] _cell_length_c [5.1142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Hg(AsO3)2] _chemical_formula_sum '[Hg1 As2 O6]' _cell_volume [108.7870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.0000 0.0000 0.0000 1 As As1 2 0.3333 0.6667 0.5000 1 O O2 6 0.0000 0.3799 0.2956 1 ]
0.7077953055824601
Ricci_MP
Hg(AsO3)2
14.0429
14.4138
14.6946
14.9742
mp-3813
0
1164874337029521.0
1842051862072135.2
2073023241343576.0
1739438694136492.2
data_[Ba4Zr2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0109] _cell_length_b [5.0109] _cell_length_c [15.8899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2ZrS4] _chemical_formula_sum '[Ba4 Zr2 S8]' _cell_volume [398.9803] _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 0.3583 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.1632 1 S S3 4 0.0000 0.5000 0.0000 1 ]
0.6162017875097
Ricci_MP
Ba2ZrS4
15.0663
15.2653
15.3166
15.2404
mp-3813
1
394998272069703.2
901686440025861.4
1402823974207509.5
2064107193148564.0
data_[Ba4Zr2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0109] _cell_length_b [5.0109] _cell_length_c [15.8899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2ZrS4] _chemical_formula_sum '[Ba4 Zr2 S8]' _cell_volume [398.9803] _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 0.3583 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.1632 1 S S3 4 0.0000 0.5000 0.0000 1 ]
0.6162017875097
Ricci_MP
Ba2ZrS4
14.5966
14.9551
15.147
15.3147
mp-3816
0
20975139400075.65
12152936450368.992
5530647050427.191
3629911630017.15
data_[Er24Ni8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.1999] _cell_length_b [9.5954] _cell_length_c [10.0762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er6Ni2Sn] _chemical_formula_sum '[Er24 Ni8 Sn4]' _cell_volume [889.5006] _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 [ Er Er0 8 0.0000 0.2956 0.2667 1 Er Er1 8 0.1906 0.0000 0.3255 1 Er Er2 8 0.2080 0.1825 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.1236 1 Ni Ni4 4 0.0000 0.1505 0.5000 1 Sn Sn5 2 0.0000 0.5000 0.0000 1 Sn Sn6 2 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Er6Ni2Sn
13.3217
13.0847
12.7428
12.5599
mp-3816
1
18810267256977.348
11422815156511.064
5302212607303.806
3895753888456.516
data_[Er24Ni8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.1999] _cell_length_b [9.5954] _cell_length_c [10.0762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er6Ni2Sn] _chemical_formula_sum '[Er24 Ni8 Sn4]' _cell_volume [889.5006] _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 [ Er Er0 8 0.0000 0.2956 0.2667 1 Er Er1 8 0.1906 0.0000 0.3255 1 Er Er2 8 0.2080 0.1825 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.1236 1 Ni Ni4 4 0.0000 0.1505 0.5000 1 Sn Sn5 2 0.0000 0.5000 0.0000 1 Sn Sn6 2 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Er6Ni2Sn
13.2744
13.0578
12.7245
12.5906
mp-3817
0
36922986537478.1
51140889750560.03
52179997002679.29
46911977249937.086
data_[La8Au20F84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [8.5399] _cell_length_b [8.5399] _cell_length_c [26.6591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [La2Au5F21] _chemical_formula_sum '[La8 Au20 F84]' _cell_volume [1944.2359] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0516 0.5713 0.7518 1 Au Au1 8 0.0957 0.8554 0.4059 1 Au Au2 8 0.1792 0.7959 0.6108 1 Au Au3 4 0.0646 0.9354 0.2500 1 F F4 8 0.0232 0.1413 0.6413 1 F F5 8 0.0413 0.6878 0.4540 1 F F6 8 0.0534 0.6818 0.5607 1 F F7 8 0.0642 0.7057 0.2521 1 F F8 8 0.0674 0.1661 0.2500 1 F F9 8 0.0675 0.6843 0.6641 1 F F10 8 0.0808 0.2020 0.8645 1 F F11 8 0.0826 0.7251 0.0508 1 F F12 8 0.0832 0.7007 0.8395 1 F F13 8 0.0905 0.7166 0.9442 1 F F14 4 0.2256 0.2256 0.5000 1 ]
1.84449644356624
Ricci_MP
La2Au5F21
13.5673
13.7088
13.7175
13.6713
mp-3817
1
165773027171173.1
143650316083981.62
129517888447323.23
111295454239716.12
data_[La8Au20F84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [8.5399] _cell_length_b [8.5399] _cell_length_c [26.6591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [La2Au5F21] _chemical_formula_sum '[La8 Au20 F84]' _cell_volume [1944.2359] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0516 0.5713 0.7518 1 Au Au1 8 0.0957 0.8554 0.4059 1 Au Au2 8 0.1792 0.7959 0.6108 1 Au Au3 4 0.0646 0.9354 0.2500 1 F F4 8 0.0232 0.1413 0.6413 1 F F5 8 0.0413 0.6878 0.4540 1 F F6 8 0.0534 0.6818 0.5607 1 F F7 8 0.0642 0.7057 0.2521 1 F F8 8 0.0674 0.1661 0.2500 1 F F9 8 0.0675 0.6843 0.6641 1 F F10 8 0.0808 0.2020 0.8645 1 F F11 8 0.0826 0.7251 0.0508 1 F F12 8 0.0832 0.7007 0.8395 1 F F13 8 0.0905 0.7166 0.9442 1 F F14 4 0.2256 0.2256 0.5000 1 ]
1.84449644356624
Ricci_MP
La2Au5F21
14.2195
14.1573
14.1123
14.0465
mp-3821
0
562811629131087.3
521086324798012.5
455608468619848.3
367870769311965.8
data_[K2Pt1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9076] _cell_length_b [5.9076] _cell_length_c [4.7535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K2PtF6] _chemical_formula_sum '[K2 Pt1 F6]' _cell_volume [143.6679] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.7147 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 F F2 6 0.1630 0.3259 0.2236 1 ]
2.5783058321188603
Ricci_MP
K2PtF6
14.7504
14.7169
14.6586
14.5657
mp-3821
1
929487556403462.0
848851058144948.5
748931781886940.0
616387753026022.0
data_[K2Pt1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9076] _cell_length_b [5.9076] _cell_length_c [4.7535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K2PtF6] _chemical_formula_sum '[K2 Pt1 F6]' _cell_volume [143.6679] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.7147 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 F F2 6 0.1630 0.3259 0.2236 1 ]
2.5783058321188603
Ricci_MP
K2PtF6
14.9682
14.9288
14.8744
14.7899
mp-3826
0
690734393641278.5
1921284314500192.8
3001596424982756.0
3495453720709405.0
data_[Ce2Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2002] _cell_length_b [4.2002] _cell_length_c [10.0611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(SiPd)2] _chemical_formula_sum '[Ce2 Si4 Pd4]' _cell_volume [177.4925] _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 [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3832 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ce(SiPd)2
14.8393
15.2836
15.4774
15.5435
mp-3826
1
692781308721246.1
1950028248015304.8
3052761208432978.5
3558922673880972.5
data_[Ce2Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2002] _cell_length_b [4.2002] _cell_length_c [10.0611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(SiPd)2] _chemical_formula_sum '[Ce2 Si4 Pd4]' _cell_volume [177.4925] _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 [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3832 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ce(SiPd)2
14.8406
15.29
15.4847
15.5513
mp-3827
0
360616925303124.8
691464840143638.6
1038183211621600.4
1264703811114972.8
data_[K4Fe4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0219] _cell_length_b [11.2886] _cell_length_c [5.3710] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2487] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KFeS2] _chemical_formula_sum '[K4 Fe4 S8]' _cell_volume [394.0474] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.3581 0.7500 1 Fe Fe1 4 0.0000 0.0021 0.2500 1 S S2 8 0.1906 0.1061 0.5972 1 ]
0.0
Ricci_MP
KFeS2
14.557
14.8398
15.0163
15.102
mp-3827
1
369385074937678.3
700351634715664.4
1037357800769501.6
1255839557068259.5
data_[K4Fe4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0219] _cell_length_b [11.2886] _cell_length_c [5.3710] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2487] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KFeS2] _chemical_formula_sum '[K4 Fe4 S8]' _cell_volume [394.0474] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.3581 0.7500 1 Fe Fe1 4 0.0000 0.0021 0.2500 1 S S2 8 0.1906 0.1061 0.5972 1 ]
0.0
Ricci_MP
KFeS2
14.5675
14.8453
15.0159
15.0989
mp-3828
0
1183532296797475.2
1216553257031146.0
1184236667056358.8
1102541734044688.4
data_[Ba2Al4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [5.2673] _cell_length_b [5.2673] _cell_length_c [8.9810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [BaAl2O4] _chemical_formula_sum '[Ba2 Al4 O8]' _cell_volume [215.7875] _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 2 0.0000 0.0000 0.2500 1 Al Al1 4 0.3333 0.6667 0.0541 1 O O2 6 0.0000 0.3557 0.0000 1 O O3 2 0.3333 0.6667 0.2500 1 ]
3.942303659485221
Ricci_MP
BaAl2O4
15.0732
15.0851
15.0734
15.0424
mp-3828
1
207510292840424.6
526991199005801.0
918644902616070.4
1534690269265120.2
data_[Ba2Al4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [5.2673] _cell_length_b [5.2673] _cell_length_c [8.9810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [BaAl2O4] _chemical_formula_sum '[Ba2 Al4 O8]' _cell_volume [215.7875] _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 2 0.0000 0.0000 0.2500 1 Al Al1 4 0.3333 0.6667 0.0541 1 O O2 6 0.0000 0.3557 0.0000 1 O O3 2 0.3333 0.6667 0.2500 1 ]
3.942303659485221
Ricci_MP
BaAl2O4
14.317
14.7218
14.9631
15.186
mp-3829
0
1250869260969338.2
2328419495909446.5
2912202808155932.5
2662355981887864.0
data_[Cd4Sn4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2214] _cell_length_b [6.2214] _cell_length_c [12.2040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdSnAs2] _chemical_formula_sum '[Cd4 Sn4 As8]' _cell_volume [472.3655] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 As As2 8 0.2466 0.2500 0.6250 1 ]
0.05209619439997
Ricci_MP
CdSnAs2
15.0972
15.3671
15.4642
15.4253
mp-3829
1
182485110378220.28
615453907087322.6
1345650582227889.0
2692117947289626.0
data_[Cd4Sn4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2214] _cell_length_b [6.2214] _cell_length_c [12.2040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdSnAs2] _chemical_formula_sum '[Cd4 Sn4 As8]' _cell_volume [472.3655] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 As As2 8 0.2466 0.2500 0.6250 1 ]
0.05209619439997
Ricci_MP
CdSnAs2
14.2612
14.7892
15.1289
15.4301
mp-3831
0
577863610973788.8
601445038136529.1
558930426253157.3
489455659314008.94
data_[Sm4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4016] _cell_length_b [6.9648] _cell_length_c [8.1156] _cell_angle_alpha [90.0000] _cell_angle_beta [125.7988] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SmPO4] _chemical_formula_sum '[Sm4 P4 O16]' _cell_volume [293.4801] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1884 0.1552 0.2844 1 P P1 4 0.3092 0.6605 0.1978 1 O O2 4 0.1181 0.6664 0.6174 1 O O3 4 0.1849 0.5030 0.2496 1 O O4 4 0.3417 0.6002 0.0298 1 O O5 4 0.4118 0.2096 0.1225 1 ]
5.74360203117371
Ricci_MP
SmPO4
14.7618
14.7792
14.7474
14.6897
mp-3831
1
803981242564856.4
1213310257539519.2
1290223036791357.0
1202986880375448.2
data_[Sm4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4016] _cell_length_b [6.9648] _cell_length_c [8.1156] _cell_angle_alpha [90.0000] _cell_angle_beta [125.7988] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SmPO4] _chemical_formula_sum '[Sm4 P4 O16]' _cell_volume [293.4801] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1884 0.1552 0.2844 1 P P1 4 0.3092 0.6605 0.1978 1 O O2 4 0.1181 0.6664 0.6174 1 O O3 4 0.1849 0.5030 0.2496 1 O O4 4 0.3417 0.6002 0.0298 1 O O5 4 0.4118 0.2096 0.1225 1 ]
5.74360203117371
Ricci_MP
SmPO4
14.9052
15.084
15.1107
15.0803
mp-3834
0
1479111734050476.8
2008285580295904.0
2381685897433784.5
2812481550169136.5
data_[Ba1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2557] _cell_length_b [4.2557] _cell_length_c [4.2557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaZrO3] _chemical_formula_sum '[Ba1 Zr1 O3]' _cell_volume [77.0743] _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 Zr Zr1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
3.04860017937124
Ricci_MP
BaZrO3
15.17
15.3028
15.3769
15.4491
mp-3834
1
1329206446046792.8
2476933627567978.0
3468313125644568.5
4681183438131515.0
data_[Ba1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2557] _cell_length_b [4.2557] _cell_length_c [4.2557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaZrO3] _chemical_formula_sum '[Ba1 Zr1 O3]' _cell_volume [77.0743] _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 Zr Zr1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
3.04860017937124
Ricci_MP
BaZrO3
15.1236
15.3939
15.5401
15.6704
mp-3835
0
26692230441470.0
45297156573545.02
13067137286055.258
111817959787474.3
data_[Ba3Mo18S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.3853] _cell_length_b [9.3853] _cell_length_c [11.8888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ba(Mo3S4)2] _chemical_formula_sum '[Ba3 Mo18 S24]' _cell_volume [906.9064] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Mo Mo1 18 0.0111 0.1706 0.4057 1 S S2 18 0.0161 0.3749 0.2500 1 S S3 6 0.0000 0.0000 0.2522 1 ]
0.0
Ricci_MP
Ba(Mo3S4)2
13.4264
13.6561
13.1162
14.0485
mp-3835
1
21170918339547.207
35047674082154.89
14143575476221.771
132692971901737.77
data_[Ba3Mo18S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.3853] _cell_length_b [9.3853] _cell_length_c [11.8888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ba(Mo3S4)2] _chemical_formula_sum '[Ba3 Mo18 S24]' _cell_volume [906.9064] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.0000 1 Mo Mo1 18 0.0111 0.1706 0.4057 1 S S2 18 0.0161 0.3749 0.2500 1 S S3 6 0.0000 0.0000 0.2522 1 ]
0.0
Ricci_MP
Ba(Mo3S4)2
13.3257
13.5447
13.1506
14.1228
mp-3838
0
1043830128778716.0
1341409534197029.2
1357241030032337.2
1219317504150364.8
data_[Li10Re2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.6706] _cell_length_b [6.7561] _cell_length_c [4.9241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Li5ReN4] _chemical_formula_sum '[Li10 Re2 N8]' _cell_volume [221.9152] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2377 0.3013 0.2447 1 Li Li1 2 0.0000 0.0000 0.3035 1 Re Re2 2 0.0000 0.5000 0.7218 1 N N3 4 0.0000 0.2713 0.5183 1 N N4 4 0.2298 0.5000 0.9268 1 ]
2.84730396726689
Ricci_MP
Li5ReN4
15.0186
15.1276
15.1327
15.0861
mp-3838
1
552913691099636.0
943136682527764.4
1207953795732337.0
1323003584217471.8
data_[Li10Re2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.6706] _cell_length_b [6.7561] _cell_length_c [4.9241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Li5ReN4] _chemical_formula_sum '[Li10 Re2 N8]' _cell_volume [221.9152] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2377 0.3013 0.2447 1 Li Li1 2 0.0000 0.0000 0.3035 1 Re Re2 2 0.0000 0.5000 0.7218 1 N N3 4 0.0000 0.2713 0.5183 1 N N4 4 0.2298 0.5000 0.9268 1 ]
2.84730396726689
Ricci_MP
Li5ReN4
14.7427
14.9746
15.0821
15.1216
mp-3839
0
1516905249003827.8
2750370851796140.0
3704060545356849.0
4285735966836172.0
data_[Ga4Cu4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0871] _cell_length_b [6.0871] _cell_length_c [12.1527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaCuTe2] _chemical_formula_sum '[Ga4 Cu4 Te8]' _cell_volume [450.2838] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.2368 0.2500 0.1250 1 ]
0.20329624881806
Ricci_MP
GaCuTe2
15.181
15.4394
15.5687
15.632
mp-3839
1
814527888560416.9
1818716238047240.0
2863123103969061.0
4149093868335652.0
data_[Ga4Cu4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0871] _cell_length_b [6.0871] _cell_length_c [12.1527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaCuTe2] _chemical_formula_sum '[Ga4 Cu4 Te8]' _cell_volume [450.2838] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.2368 0.2500 0.1250 1 ]
0.20329624881806
Ricci_MP
GaCuTe2
14.9109
15.2598
15.4568
15.618
mp-3846
0
18355979702961.125
153785524088200.9
468151616159152.5
1171806292172577.5
data_[La1B1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4174] _cell_length_b [4.4174] _cell_length_c [4.4174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaBPd3] _chemical_formula_sum '[La1 B1 Pd3]' _cell_volume [86.1995] _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 B B1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
LaBPd3
13.2638
14.1869
14.6704
15.0689
mp-3846
1
17103290820085.49
147816106033503.1
454648713847280.8
1142742405986215.0
data_[La1B1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4174] _cell_length_b [4.4174] _cell_length_c [4.4174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaBPd3] _chemical_formula_sum '[La1 B1 Pd3]' _cell_volume [86.1995] _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 B B1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
LaBPd3
13.2331
14.1697
14.6577
15.0579
mp-3847
0
653313682803444.1
1686783892950082.8
2908472932518987.5
4739436526085711.0
data_[Dy2Co2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.5704] _cell_length_b [4.5090] _cell_length_c [5.9970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyCoC2] _chemical_formula_sum '[Dy2 Co2 C4]' _cell_volume [96.5442] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0009 1 Co Co1 2 0.5000 0.0000 0.3840 1 C C2 4 0.5000 0.1530 0.6946 1 ]
0.0
Ricci_MP
DyCoC2
14.8151
15.2271
15.4637
15.6757
mp-3847
1
655846411924981.6
1690703975214701.2
2911636010525830.5
4738201013290647.0
data_[Dy2Co2C4] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.5704] _cell_length_b [4.5090] _cell_length_c [5.9970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyCoC2] _chemical_formula_sum '[Dy2 Co2 C4]' _cell_volume [96.5442] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0009 1 Co Co1 2 0.5000 0.0000 0.3840 1 C C2 4 0.5000 0.1530 0.6946 1 ]
0.0
Ricci_MP
DyCoC2
14.8168
15.2281
15.4641
15.6756
mp-3848
0
829036001244602.9
706975804263300.8
609824468531781.6
507495374489584.06
data_[Ba3Ge12O27] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [11.7933] _cell_length_b [11.7933] _cell_length_c [4.8258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [BaGe4O9] _chemical_formula_sum '[Ba3 Ge12 O27]' _cell_volume [581.2533] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.6683 0.0000 1 Ge Ge1 6 0.1501 0.4875 0.4114 1 Ge Ge2 3 0.0000 0.1792 0.5000 1 Ge Ge3 2 0.3333 0.6667 0.9028 1 Ge Ge4 1 0.0000 0.0000 0.0000 1 O O5 6 0.0640 0.9115 0.7649 1 O O6 6 0.1129 0.3252 0.3107 1 O O7 6 0.1815 0.5939 0.1287 1 O O8 6 0.2502 0.7370 0.6784 1 O O9 3 0.0000 0.4826 0.5000 1 ]
3.05439620413342
Ricci_MP
BaGe4O9
14.9186
14.8494
14.7852
14.7054
mp-3848
1
207896483850143.6
521438114742014.4
893446499063377.6
1424980617972578.8
data_[Ba3Ge12O27] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [11.7933] _cell_length_b [11.7933] _cell_length_c [4.8258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [BaGe4O9] _chemical_formula_sum '[Ba3 Ge12 O27]' _cell_volume [581.2533] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.6683 0.0000 1 Ge Ge1 6 0.1501 0.4875 0.4114 1 Ge Ge2 3 0.0000 0.1792 0.5000 1 Ge Ge3 2 0.3333 0.6667 0.9028 1 Ge Ge4 1 0.0000 0.0000 0.0000 1 O O5 6 0.0640 0.9115 0.7649 1 O O6 6 0.1129 0.3252 0.3107 1 O O7 6 0.1815 0.5939 0.1287 1 O O8 6 0.2502 0.7370 0.6784 1 O O9 3 0.0000 0.4826 0.5000 1 ]
3.05439620413342
Ricci_MP
BaGe4O9
14.3178
14.7172
14.9511
15.1538
mp-3849
0
126723274136309.06
287484024258638.94
435989315537070.4
627341202048702.1
data_[Tl4Fe4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9687] _cell_length_b [5.0985] _cell_length_c [6.8442] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9134] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlFeS2] _chemical_formula_sum '[Tl4 Fe4 S8]' _cell_volume [369.0583] _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 0.1826 0.5000 0.6408 1 Fe Fe1 4 0.0000 0.2506 0.0000 1 S S2 4 0.0403 0.0000 0.2748 1 S S3 4 0.1566 0.5000 0.0665 1 ]
0.0
Ricci_MP
TlFeS2
14.1029
14.4586
14.6395
14.7975
mp-3849
1
113079205248382.3
267388606009842.53
419698253761813.2
621166723821712.4
data_[Tl4Fe4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.9687] _cell_length_b [5.0985] _cell_length_c [6.8442] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9134] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlFeS2] _chemical_formula_sum '[Tl4 Fe4 S8]' _cell_volume [369.0583] _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 0.1826 0.5000 0.6408 1 Fe Fe1 4 0.0000 0.2506 0.0000 1 S S2 4 0.0403 0.0000 0.2748 1 S S3 4 0.1566 0.5000 0.0665 1 ]
0.0
Ricci_MP
TlFeS2
14.0534
14.4271
14.6229
14.7932
mp-3855
0
134303430604258.44
134139548605614.7
126892908556893.7
113143831587170.77
data_[Na8Be4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6297] _cell_length_b [8.1068] _cell_length_c [8.9779] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3067] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2BeF4] _chemical_formula_sum '[Na8 Be4 F16]' _cell_volume [360.7461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1444 0.5135 0.8633 1 Na Na1 4 0.4113 0.6570 0.6253 1 Be Be2 4 0.2460 0.1971 0.0381 1 F F3 4 0.0158 0.6951 0.0203 1 F F4 4 0.2123 0.0701 0.8985 1 F F5 4 0.3233 0.1070 0.2069 1 F F6 4 0.4841 0.1815 0.5681 1 ]
6.7368991762152906
Ricci_MP
Na2BeF4
14.1281
14.1276
14.1034
14.0536
mp-3855
1
274811239702470.6
654849241302385.9
1087274635769002.4
1747476480628212.8
data_[Na8Be4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6297] _cell_length_b [8.1068] _cell_length_c [8.9779] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3067] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2BeF4] _chemical_formula_sum '[Na8 Be4 F16]' _cell_volume [360.7461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1444 0.5135 0.8633 1 Na Na1 4 0.4113 0.6570 0.6253 1 Be Be2 4 0.2460 0.1971 0.0381 1 F F3 4 0.0158 0.6951 0.0203 1 F F4 4 0.2123 0.0701 0.8985 1 F F5 4 0.3233 0.1070 0.2069 1 F F6 4 0.4841 0.1815 0.5681 1 ]
6.7368991762152906
Ricci_MP
Na2BeF4
14.439
14.8161
15.0363
15.2424
mp-3857
0
802504153318777.1
898092672100710.9
821870404753486.1
673795581679329.2
data_[Ba9P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6891] _cell_length_b [5.6891] _cell_length_c [21.3702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba3(PO4)2] _chemical_formula_sum '[Ba9 P6 O24]' _cell_volume [598.9936] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.2101 1 Ba Ba1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.4074 1 O O3 18 0.0341 0.5171 0.2344 1 O O4 6 0.0000 0.0000 0.3349 1 ]
5.153101395719781
Ricci_MP
Ba3(PO4)2
14.9044
14.9533
14.9148
14.8285
mp-3857
1
1133818143648992.5
1703227352719122.0
2114376274584178.0
2515728176988002.0
data_[Ba9P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6891] _cell_length_b [5.6891] _cell_length_c [21.3702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba3(PO4)2] _chemical_formula_sum '[Ba9 P6 O24]' _cell_volume [598.9936] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.2101 1 Ba Ba1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.4074 1 O O3 18 0.0341 0.5171 0.2344 1 O O4 6 0.0000 0.0000 0.3349 1 ]
5.153101395719781
Ricci_MP
Ba3(PO4)2
15.0545
15.2313
15.3252
15.4007
mp-3858
0
1127101775609033.5
1531296653100399.2
1762761158254556.0
1922408127664456.0
data_[Na4Ta4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5839] _cell_length_b [7.8697] _cell_length_c [5.5297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaTaO3] _chemical_formula_sum '[Na4 Ta4 O12]' _cell_volume [242.9953] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0200 0.2500 0.0029 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2155 0.5309 0.7851 1 O O3 4 0.0112 0.7500 0.4376 1 ]
2.61750383056919
Ricci_MP
NaTaO3
15.052
15.1851
15.2462
15.2838
mp-3858
1
2830817726084184.5
4342355988444104.0
5314887283019759.0
6271079001060360.0
data_[Na4Ta4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5839] _cell_length_b [7.8697] _cell_length_c [5.5297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaTaO3] _chemical_formula_sum '[Na4 Ta4 O12]' _cell_volume [242.9953] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0200 0.2500 0.0029 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2155 0.5309 0.7851 1 O O3 4 0.0112 0.7500 0.4376 1 ]
2.61750383056919
Ricci_MP
NaTaO3
15.4519
15.6377
15.7255
15.7973
mp-3859
0
735613186675909.1
785686422283006.9
746748380291440.9
643481680554430.1
data_[Ca8B8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2752] _cell_length_b [5.2198] _cell_length_c [11.6436] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4824] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ca2B2O5] _chemical_formula_sum '[Ca8 B8 O20]' _cell_volume [441.7506] _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 0.1225 0.1009 0.8348 1 Ca Ca1 4 0.3827 0.5667 0.6337 1 B B2 4 0.1556 0.0777 0.5960 1 B B3 4 0.3355 0.5629 0.9112 1 O O4 4 0.1099 0.1925 0.1431 1 O O5 4 0.1469 0.6440 0.1572 1 O O6 4 0.2256 0.0927 0.4842 1 O O7 4 0.3558 0.6793 0.4291 1 O O8 4 0.4065 0.0801 0.3251 1 ]
4.73909379598181
Ricci_MP
Ca2B2O5
14.8666
14.8952
14.8732
14.8085
mp-3859
1
261707086955683.72
612086330920471.0
985174583410392.6
1501115761740803.8
data_[Ca8B8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2752] _cell_length_b [5.2198] _cell_length_c [11.6436] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4824] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ca2B2O5] _chemical_formula_sum '[Ca8 B8 O20]' _cell_volume [441.7506] _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 0.1225 0.1009 0.8348 1 Ca Ca1 4 0.3827 0.5667 0.6337 1 B B2 4 0.1556 0.0777 0.5960 1 B B3 4 0.3355 0.5629 0.9112 1 O O4 4 0.1099 0.1925 0.1431 1 O O5 4 0.1469 0.6440 0.1572 1 O O6 4 0.2256 0.0927 0.4842 1 O O7 4 0.3558 0.6793 0.4291 1 O O8 4 0.4065 0.0801 0.3251 1 ]
4.73909379598181
Ricci_MP
Ca2B2O5
14.4178
14.7868
14.9935
15.1764
mp-3862
0
444338097333242.2
936790305173286.4
1485968854369846.2
2334872856517786.0
data_[Ca1Al2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2045] _cell_length_b [4.2045] _cell_length_c [7.1758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca(AlGe)2] _chemical_formula_sum '[Ca1 Al2 Ge2]' _cell_volume [109.8574] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Al Al1 2 0.3333 0.6667 0.6285 1 Ge Ge2 2 0.3333 0.6667 0.2594 1 ]
0.0
Ricci_MP
Ca(AlGe)2
14.6477
14.9716
15.172
15.3683
mp-3862
1
436344035211769.7
1179864248697557.0
1936569345269971.2
3089714373200052.5
data_[Ca1Al2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2045] _cell_length_b [4.2045] _cell_length_c [7.1758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca(AlGe)2] _chemical_formula_sum '[Ca1 Al2 Ge2]' _cell_volume [109.8574] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Al Al1 2 0.3333 0.6667 0.6285 1 Ge Ge2 2 0.3333 0.6667 0.2594 1 ]
0.0
Ricci_MP
Ca(AlGe)2
14.6398
15.0718
15.287
15.4899
mp-3867
0
183938843658878.53
491559831759623.2
1064706558236298.0
2110918330181454.0
data_[Pr4Co14B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.1511] _cell_length_b [5.1511] _cell_length_c [12.7325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Pr2Co7B3] _chemical_formula_sum '[Pr4 Co14 B6]' _cell_volume [292.5748] _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 [ Pr Pr0 2 0.0000 0.0000 0.2600 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Pr Pr2 1 0.0000 0.0000 0.5000 1 Co Co3 6 0.0000 0.5000 0.1569 1 Co Co4 6 0.0000 0.5000 0.3850 1 Co Co5 2 0.3333 0.6667 0.0000 1 B B6 4 0.3333 0.6667 0.7311 1 B B7 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
Pr2Co7B3
14.2647
14.6916
15.0272
15.3245
mp-3867
1
185671243841660.38
482882420619522.4
1063535155193941.4
2119581117534894.5
data_[Pr4Co14B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.1511] _cell_length_b [5.1511] _cell_length_c [12.7325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Pr2Co7B3] _chemical_formula_sum '[Pr4 Co14 B6]' _cell_volume [292.5748] _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 [ Pr Pr0 2 0.0000 0.0000 0.2600 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Pr Pr2 1 0.0000 0.0000 0.5000 1 Co Co3 6 0.0000 0.5000 0.1569 1 Co Co4 6 0.0000 0.5000 0.3850 1 Co Co5 2 0.3333 0.6667 0.0000 1 B B6 4 0.3333 0.6667 0.7311 1 B B7 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
Pr2Co7B3
14.2687
14.6838
15.0268
15.3263
mp-3868
0
25613392381699.88
15252590411149.928
8687333650259.884
2460570767867.5776
data_[Pr24Fe52Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.0754] _cell_length_b [8.0754] _cell_length_c [23.4638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pr6Fe13Ag] _chemical_formula_sum '[Pr24 Fe52 Ag4]' _cell_volume [1530.1133] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 16 0.1628 0.3372 0.1845 1 Pr Pr1 8 0.0000 0.0000 0.1051 1 Fe Fe2 16 0.0665 0.2100 0.5000 1 Fe Fe3 16 0.1137 0.3863 0.5933 1 Fe Fe4 16 0.1787 0.3213 0.0582 1 Fe Fe5 4 0.0000 0.5000 0.0000 1 Ag Ag6 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Pr6Fe13Ag
13.4085
13.1833
12.9389
12.391
mp-3868
1
30178146302683.062
17903460059759.98
9788195619477.582
2620190636393.1577
data_[Pr24Fe52Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.0754] _cell_length_b [8.0754] _cell_length_c [23.4638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Pr6Fe13Ag] _chemical_formula_sum '[Pr24 Fe52 Ag4]' _cell_volume [1530.1133] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 16 0.1628 0.3372 0.1845 1 Pr Pr1 8 0.0000 0.0000 0.1051 1 Fe Fe2 16 0.0665 0.2100 0.5000 1 Fe Fe3 16 0.1137 0.3863 0.5933 1 Fe Fe4 16 0.1787 0.3213 0.0582 1 Fe Fe5 4 0.0000 0.5000 0.0000 1 Ag Ag6 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Pr6Fe13Ag
13.4797
13.2529
12.9907
12.4183
mp-3870
0
747568506501902.1
839334245056761.0
879333713736115.4
886920955867765.4
data_[Sr8Nb8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0016] _cell_length_b [27.3441] _cell_length_c [5.8278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2Nb2O7] _chemical_formula_sum '[Sr8 Nb8 O28]' _cell_volume [637.6834] _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 0.2909 0.5398 1 Sr Sr1 4 0.0000 0.4491 0.9758 1 Nb Nb2 4 0.0000 0.0585 0.9728 1 Nb Nb3 4 0.0000 0.1612 0.5044 1 O O4 4 0.0000 0.0085 0.2174 1 O O5 4 0.0000 0.0922 0.6636 1 O O6 4 0.0000 0.1112 0.1715 1 O O7 4 0.0000 0.1993 0.7670 1 O O8 4 0.0000 0.2145 0.2926 1 O O9 4 0.0000 0.3495 0.9666 1 O O10 4 0.0000 0.4516 0.4387 1 ]
2.6839948470311
Ricci_MP
Sr2Nb2O7
14.8737
14.9239
14.9442
14.9479
mp-3870
1
551268217376767.5
1008659326365720.0
1289186076150652.2
1500570921703698.2
data_[Sr8Nb8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0016] _cell_length_b [27.3441] _cell_length_c [5.8278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2Nb2O7] _chemical_formula_sum '[Sr8 Nb8 O28]' _cell_volume [637.6834] _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 0.2909 0.5398 1 Sr Sr1 4 0.0000 0.4491 0.9758 1 Nb Nb2 4 0.0000 0.0585 0.9728 1 Nb Nb3 4 0.0000 0.1612 0.5044 1 O O4 4 0.0000 0.0085 0.2174 1 O O5 4 0.0000 0.0922 0.6636 1 O O6 4 0.0000 0.1112 0.1715 1 O O7 4 0.0000 0.1993 0.7670 1 O O8 4 0.0000 0.2145 0.2926 1 O O9 4 0.0000 0.3495 0.9666 1 O O10 4 0.0000 0.4516 0.4387 1 ]
2.6839948470311
Ricci_MP
Sr2Nb2O7
14.7414
15.0037
15.1103
15.1763
mp-3871
0
28264414979509.06
116415533754304.31
100828148372602.95
91071733901793.8
data_[Ti4Sn2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1744] _cell_length_b [3.1744] _cell_length_c [13.8004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ti2SnC] _chemical_formula_sum '[Ti4 Sn2 C2]' _cell_volume [120.4351] _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 0.3333 0.6667 0.0808 1 Sn Sn1 2 0.3333 0.6667 0.7500 1 C C2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ti2SnC
13.4512
14.066
14.0036
13.9594
mp-3871
1
28713144724584.035
101989983423836.94
90183616990381.84
84031619483184.7
data_[Ti4Sn2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1744] _cell_length_b [3.1744] _cell_length_c [13.8004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ti2SnC] _chemical_formula_sum '[Ti4 Sn2 C2]' _cell_volume [120.4351] _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 0.3333 0.6667 0.0808 1 Sn Sn1 2 0.3333 0.6667 0.7500 1 C C2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ti2SnC
13.4581
14.0086
13.9551
13.9244
mp-3872
0
1412797432240160.0
1776158502508060.0
1884784228374912.8
1810648847074899.2
data_[Mg4Al8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6446] _cell_length_b [7.2731] _cell_length_c [5.9520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mg(AlS2)2] _chemical_formula_sum '[Mg4 Al8 S16]' _cell_volume [547.3748] _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 0.2348 0.7500 0.4982 1 Al Al1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.0848 0.2500 0.4093 1 S S3 8 0.1579 0.0048 0.2388 1 S S4 4 0.0739 0.7500 0.7716 1 S S5 4 0.0843 0.2500 0.7871 1 ]
3.06469571292443
Ricci_MP
Mg(AlS2)2
15.1501
15.2495
15.2753
15.2578
mp-3872
1
734452168056059.5
1320170658302326.0
1824168489246458.5
2464862887357433.0
data_[Mg4Al8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6446] _cell_length_b [7.2731] _cell_length_c [5.9520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mg(AlS2)2] _chemical_formula_sum '[Mg4 Al8 S16]' _cell_volume [547.3748] _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 0.2348 0.7500 0.4982 1 Al Al1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.0848 0.2500 0.4093 1 S S3 8 0.1579 0.0048 0.2388 1 S S4 4 0.0739 0.7500 0.7716 1 S S5 4 0.0843 0.2500 0.7871 1 ]
3.06469571292443
Ricci_MP
Mg(AlS2)2
14.866
15.1206
15.2611
15.3918
mp-3879
0
773645813317228.1
752762525963985.0
689100943091199.6
554620721278191.8
data_[Ba8Cu4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.0198] _cell_length_b [5.9363] _cell_length_c [6.0687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ba2CuF6] _chemical_formula_sum '[Ba8 Cu4 F24]' _cell_volume [577.1195] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1511 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 F F2 8 0.0000 0.2111 0.8428 1 F F3 8 0.1186 0.0000 0.5000 1 F F4 8 0.2500 0.2478 0.2500 1 ]
0.84050522466768
Ricci_MP
Ba2CuF6
14.8885
14.8767
14.8383
14.744
mp-3879
1
0.0
347915076200813.25
281026683280529.25
123867076321884.77
data_[Ba8Cu4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.0198] _cell_length_b [5.9363] _cell_length_c [6.0687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ba2CuF6] _chemical_formula_sum '[Ba8 Cu4 F24]' _cell_volume [577.1195] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1511 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 F F2 8 0.0000 0.2111 0.8428 1 F F3 8 0.1186 0.0000 0.5000 1 F F4 8 0.2500 0.2478 0.2500 1 ]
0.84050522466768
Ricci_MP
Ba2CuF6
0.0
14.5415
14.4487
14.093
mp-3880
0
13089483855840.969
38297306146011.945
311676269875312.44
906574205258032.4
data_[Cr16Cu8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4193] _cell_length_b [10.4193] _cell_length_c [10.4193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Cr2CuSe4] _chemical_formula_sum '[Cr16 Cu8 Se32]' _cell_volume [1131.1440] _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 [ Cr Cr0 16 0.1250 0.1250 0.1250 1 Cu Cu1 8 0.0000 0.0000 0.5000 1 Se Se2 32 0.1174 0.3826 0.6174 1 ]
0.0
Ricci_MP
Cr2CuSe4
13.1169
13.5832
14.4937
14.9574
mp-3880
1
12459872565978.71
18334766457572.61
242732566631501.88
851141353597401.4
data_[Cr16Cu8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4193] _cell_length_b [10.4193] _cell_length_c [10.4193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Cr2CuSe4] _chemical_formula_sum '[Cr16 Cu8 Se32]' _cell_volume [1131.1440] _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 [ Cr Cr0 16 0.1250 0.1250 0.1250 1 Cu Cu1 8 0.0000 0.0000 0.5000 1 Se Se2 32 0.1174 0.3826 0.6174 1 ]
0.0
Ricci_MP
Cr2CuSe4
13.0955
13.2633
14.3851
14.93
mp-3881
0
1206508724751833.5
1321694342009571.0
1330900232405220.2
1280141825177588.2
data_[Ba4Zn4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2533] _cell_length_b [14.9081] _cell_length_c [5.9703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [BaZnF4] _chemical_formula_sum '[Ba4 Zn4 F16]' _cell_volume [378.5670] _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 0.1494 0.5438 1 Zn Zn1 4 0.0000 0.4143 0.5007 1 F F2 4 0.0000 0.0775 0.9810 1 F F3 4 0.0000 0.3016 0.3054 1 F F4 4 0.0000 0.3351 0.7727 1 F F5 4 0.0000 0.4689 0.1679 1 ]
4.54880458864883
Ricci_MP
BaZnF4
15.0815
15.1211
15.1241
15.1073
mp-3881
1
263296374708931.1
633903556143258.5
1041612366125076.0
1625030981797625.0
data_[Ba4Zn4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2533] _cell_length_b [14.9081] _cell_length_c [5.9703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [BaZnF4] _chemical_formula_sum '[Ba4 Zn4 F16]' _cell_volume [378.5670] _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 0.1494 0.5438 1 Zn Zn1 4 0.0000 0.4143 0.5007 1 F F2 4 0.0000 0.0775 0.9810 1 F F3 4 0.0000 0.3016 0.3054 1 F F4 4 0.0000 0.3351 0.7727 1 F F5 4 0.0000 0.4689 0.1679 1 ]
4.54880458864883
Ricci_MP
BaZnF4
14.4204
14.802
15.0177
15.2109
mp-3884
0
1362986499618716.8
1752882273236643.0
1813673444340746.5
1716852715866427.0
data_[Ho16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4721] _cell_length_b [10.4721] _cell_length_c [10.4721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ho2Sn2O7] _chemical_formula_sum '[Ho16 Sn16 O56]' _cell_volume [1148.4189] _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 [ Ho Ho0 16 0.1250 0.1250 0.6250 1 Sn Sn1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2149 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.69799510402707
Ricci_MP
Ho2Sn2O7
15.1345
15.2438
15.2586
15.2347
mp-3884
1
165261715325903.06
435268335205658.0
772628183240363.6
1323892840558512.8
data_[Ho16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4721] _cell_length_b [10.4721] _cell_length_c [10.4721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ho2Sn2O7] _chemical_formula_sum '[Ho16 Sn16 O56]' _cell_volume [1148.4189] _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 [ Ho Ho0 16 0.1250 0.1250 0.6250 1 Sn Sn1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2149 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.69799510402707
Ricci_MP
Ho2Sn2O7
14.2182
14.6388
14.888
15.1219
mp-3886
0
62384395578593.16
144157081687443.78
280592589091729.56
561993962894214.9
data_[Zr4Al2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3304] _cell_length_b [3.3304] _cell_length_c [14.6143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Zr2AlC] _chemical_formula_sum '[Zr4 Al2 C2]' _cell_volume [140.3754] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.3333 0.6667 0.0868 1 Al Al1 2 0.3333 0.6667 0.7500 1 C C2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Zr2AlC
13.7951
14.1588
14.4481
14.7497
mp-3886
1
59266106685765.31
157339315579870.03
311348154453714.7
618363190673926.9
data_[Zr4Al2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3304] _cell_length_b [3.3304] _cell_length_c [14.6143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Zr2AlC] _chemical_formula_sum '[Zr4 Al2 C2]' _cell_volume [140.3754] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.3333 0.6667 0.0868 1 Al Al1 2 0.3333 0.6667 0.7500 1 C C2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Zr2AlC
13.7728
14.1968
14.4932
14.7912
mp-3887
0
1718386653679295.0
2408398857131231.0
2708938631149148.0
2805456074602467.0
data_[Li48Ga16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [9.6754] _cell_length_b [9.6754] _cell_length_c [9.6754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Li3GaN2] _chemical_formula_sum '[Li48 Ga16 N32]' _cell_volume [905.7518] _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 [ Li Li0 48 0.1035 0.3645 0.3724 1 Ga Ga1 16 0.1321 0.1321 0.1321 1 N N2 24 0.0000 0.2500 0.0228 1 N N3 8 0.2500 0.2500 0.2500 1 ]
2.3783021607478605
Ricci_MP
Li3GaN2
15.2351
15.3817
15.4328
15.448
mp-3887
1
195346430231843.3
629485559748125.9
1304151922552321.8
2535469223932569.0
data_[Li48Ga16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [9.6754] _cell_length_b [9.6754] _cell_length_c [9.6754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Li3GaN2] _chemical_formula_sum '[Li48 Ga16 N32]' _cell_volume [905.7518] _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 [ Li Li0 48 0.1035 0.3645 0.3724 1 Ga Ga1 16 0.1321 0.1321 0.1321 1 N N2 24 0.0000 0.2500 0.0228 1 N N3 8 0.2500 0.2500 0.2500 1 ]
2.3783021607478605
Ricci_MP
Li3GaN2
14.2908
14.799
15.1153
15.4041
mp-3889
0
651654952686602.8
1022173526516477.4
1204465206634672.8
1228260263623343.2
data_[Na18B18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [11.9948] _cell_length_b [11.9948] _cell_length_c [6.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [NaBO2] _chemical_formula_sum '[Na18 B18 O36]' _cell_volume [819.1967] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 18 0.0000 0.4368 0.2500 1 B B1 18 0.0000 0.1209 0.2500 1 O O2 18 0.0000 0.1162 0.7500 1 O O3 18 0.0000 0.2308 0.2500 1 ]
4.10739512536384
Ricci_MP
NaBO2
14.814
15.0095
15.0808
15.0893
mp-3889
1
284737283336747.25
671393501898490.9
1098683000831831.6
1715754419398366.0
data_[Na18B18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [11.9948] _cell_length_b [11.9948] _cell_length_c [6.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [NaBO2] _chemical_formula_sum '[Na18 B18 O36]' _cell_volume [819.1967] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 18 0.0000 0.4368 0.2500 1 B B1 18 0.0000 0.1209 0.2500 1 O O2 18 0.0000 0.1162 0.7500 1 O O3 18 0.0000 0.2308 0.2500 1 ]
4.10739512536384
Ricci_MP
NaBO2
14.4544
14.827
15.0409
15.2345
mp-3890
0
20742437633956.92
48210093929827.65
35318149852576.625
15918901723517.922
data_[Sm6Cr6Fe45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4227] _cell_length_b [8.4227] _cell_length_c [12.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2Cr2Fe15] _chemical_formula_sum '[Sm6 Cr6 Fe45]' _cell_volume [767.1272] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.3425 1 Cr Cr1 6 0.0000 0.0000 0.0861 1 Fe Fe2 18 -0.0000 0.2981 0.0000 1 Fe Fe3 18 0.0040 0.5020 0.8405 1 Fe Fe4 9 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Sm2Cr2Fe15
13.3169
13.6831
13.548
13.2019
mp-3890
1
21036725146688.67
47652154456369.84
34866156894716.08
15889696029267.545
data_[Sm6Cr6Fe45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4227] _cell_length_b [8.4227] _cell_length_c [12.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2Cr2Fe15] _chemical_formula_sum '[Sm6 Cr6 Fe45]' _cell_volume [767.1272] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.3425 1 Cr Cr1 6 0.0000 0.0000 0.0861 1 Fe Fe2 18 -0.0000 0.2981 0.0000 1 Fe Fe3 18 0.0040 0.5020 0.8405 1 Fe Fe4 9 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Sm2Cr2Fe15
13.323
13.6781
13.5424
13.2011
mp-3896
0
48378130795525.91
33929026116993.39
15965593621521.154
11729951455916.234
data_[Y2Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1400] _cell_length_b [4.1400] _cell_length_c [9.8559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Y(SiIr)2] _chemical_formula_sum '[Y2 Si4 Ir4]' _cell_volume [168.9276] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.7448 1 Si Si1 2 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.5000 0.1310 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 Ir Ir4 2 0.0000 0.5000 0.3718 1 ]
0.0
Ricci_MP
Y(SiIr)2
13.6846
13.5306
13.2032
13.0693
mp-3896
1
44492909694252.13
29972648846770.78
12921167860679.752
9141646343222.145
data_[Y2Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1400] _cell_length_b [4.1400] _cell_length_c [9.8559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Y(SiIr)2] _chemical_formula_sum '[Y2 Si4 Ir4]' _cell_volume [168.9276] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.7448 1 Si Si1 2 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.5000 0.1310 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 Ir Ir4 2 0.0000 0.5000 0.3718 1 ]
0.0
Ricci_MP
Y(SiIr)2
13.6483
13.4767
13.1113
12.961
mp-3897
0
732340181926227.9
789379344850859.0
715318272367807.9
604346010977815.5
data_[Sm16P16S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [10.9498] _cell_length_b [10.9498] _cell_length_c [19.3119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [142] _chemical_formula_structural [SmPS4] _chemical_formula_sum '[Sm16 P16 S64]' _cell_volume [2315.4721] _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 [ Sm Sm0 8 0.0000 0.0000 0.0000 1 Sm Sm1 8 0.0000 0.0000 0.2500 1 P P2 16 0.0377 0.7500 0.3750 1 S S3 32 0.0652 0.2477 0.4635 1 S S4 32 0.0904 0.1359 0.6269 1 ]
2.2220000690793658
Ricci_MP
SmPS4
14.8647
14.8973
14.8545
14.7813
mp-3897
1
908552094846101.0
897346714856490.6
826288693967991.4
756886050134545.1
data_[Sm16P16S64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [10.9498] _cell_length_b [10.9498] _cell_length_c [19.3119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [142] _chemical_formula_structural [SmPS4] _chemical_formula_sum '[Sm16 P16 S64]' _cell_volume [2315.4721] _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 [ Sm Sm0 8 0.0000 0.0000 0.0000 1 Sm Sm1 8 0.0000 0.0000 0.2500 1 P P2 16 0.0377 0.7500 0.3750 1 S S3 32 0.0652 0.2477 0.4635 1 S S4 32 0.0904 0.1359 0.6269 1 ]
2.2220000690793658
Ricci_MP
SmPS4
14.9583
14.953
14.9171
14.879
mp-3901
0
891676882667200.5
1117696763013993.0
1165202645632994.0
1123946757233210.4
data_[Nd4Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.4270] _cell_length_b [11.5132] _cell_length_c [5.2798] _cell_angle_alpha [90.0000] _cell_angle_beta [132.5723] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NdNbO4] _chemical_formula_sum '[Nd4 Nb4 O16]' _cell_volume [332.4690] _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 0.3727 0.7500 1 Nb Nb1 4 0.0000 0.1120 0.2500 1 O O2 8 0.1550 0.2082 0.1585 1 O O3 8 0.2471 0.0345 0.6819 1 ]
3.65820320629489
Ricci_MP
NdNbO4
14.9502
15.0483
15.0664
15.0507
mp-3901
1
1245970713509279.5
1597327499883256.0
1676686954981860.2
1580035571337811.0
data_[Nd4Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.4270] _cell_length_b [11.5132] _cell_length_c [5.2798] _cell_angle_alpha [90.0000] _cell_angle_beta [132.5723] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NdNbO4] _chemical_formula_sum '[Nd4 Nb4 O16]' _cell_volume [332.4690] _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 0.3727 0.7500 1 Nb Nb1 4 0.0000 0.1120 0.2500 1 O O2 8 0.1550 0.2082 0.1585 1 O O3 8 0.2471 0.0345 0.6819 1 ]
3.65820320629489
Ricci_MP
NdNbO4
15.0955
15.2034
15.2245
15.1987
mp-3904
0
1498065868878813.0
1808656599222848.8
1919237055529446.8
1936648047080480.8
data_[Mg16Ge8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3499] _cell_length_b [8.3499] _cell_length_c [8.3499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mg2GeO4] _chemical_formula_sum '[Mg16 Ge8 O32]' _cell_volume [582.1691] _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 [ Mg Mg0 16 0.1250 0.1250 0.1250 1 Ge Ge1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1248 0.1248 0.3752 1 ]
3.07340335575963
Ricci_MP
Mg2GeO4
15.1755
15.2574
15.2831
15.2871
mp-3904
1
162658731725719.1
432388135524957.06
775972243288735.0
1343176421920767.2
data_[Mg16Ge8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.3499] _cell_length_b [8.3499] _cell_length_c [8.3499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mg2GeO4] _chemical_formula_sum '[Mg16 Ge8 O32]' _cell_volume [582.1691] _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 [ Mg Mg0 16 0.1250 0.1250 0.1250 1 Ge Ge1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1248 0.1248 0.3752 1 ]
3.07340335575963
Ricci_MP
Mg2GeO4
14.2113
14.6359
14.8898
15.1281
mp-3910
0
168692578286490.3
244715021866415.03
262774019202933.25
248104234788134.0
data_[Ce8Al160Cr16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.4447] _cell_length_b [14.4447] _cell_length_c [14.4447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ce(Al10Cr)2] _chemical_formula_sum '[Ce8 Al160 Cr16]' _cell_volume [3013.8836] _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 [ Ce Ce0 8 0.0000 0.0000 0.0000 1 Al Al1 96 0.0488 0.1836 0.3164 1 Al Al2 48 0.0000 0.0000 0.3638 1 Al Al3 16 0.1250 0.1250 0.1250 1 Cr Cr4 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
Ce(Al10Cr)2
14.2271
14.3887
14.4196
14.3946
mp-3910
1
192717336783195.2
260133697712314.16
275150366761252.84
259815713192007.6
data_[Ce8Al160Cr16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.4447] _cell_length_b [14.4447] _cell_length_c [14.4447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ce(Al10Cr)2] _chemical_formula_sum '[Ce8 Al160 Cr16]' _cell_volume [3013.8836] _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 [ Ce Ce0 8 0.0000 0.0000 0.0000 1 Al Al1 96 0.0488 0.1836 0.3164 1 Al Al2 48 0.0000 0.0000 0.3638 1 Al Al3 16 0.1250 0.1250 0.1250 1 Cr Cr4 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
Ce(Al10Cr)2
14.2849
14.4152
14.4396
14.4147
mp-3915
0
2234097428935104.8
2744383908825409.0
2927291774984463.0
2960198431086012.5
data_[Ba3Hg3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2024] _cell_length_b [4.2024] _cell_length_c [19.6525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaHgO2] _chemical_formula_sum '[Ba3 Hg3 O6]' _cell_volume [300.5663] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 -0.0000 -0.0000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1018 1 ]
2.27230021492123
Ricci_MP
BaHgO2
15.3491
15.4384
15.4665
15.4713
mp-3915
1
302517470475194.5
686472021985718.8
1075278335452052.0
1600775167799670.8
data_[Ba3Hg3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2024] _cell_length_b [4.2024] _cell_length_c [19.6525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaHgO2] _chemical_formula_sum '[Ba3 Hg3 O6]' _cell_volume [300.5663] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 -0.0000 -0.0000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1018 1 ]
2.27230021492123
Ricci_MP
BaHgO2
14.4808
14.8366
15.0315
15.2043
mp-3916
0
457651476165452.7
507392556776889.3
521622387858031.2
377202952422834.4
data_[K8S12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9543] _cell_length_b [5.8156] _cell_length_c [14.3067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2(SO2)3] _chemical_formula_sum '[K8 S12 O24]' _cell_volume [828.2104] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1349 0.7500 0.9108 1 K K1 4 0.1826 0.7500 0.2353 1 S S2 4 0.0292 0.7500 0.6847 1 S S3 4 0.0863 0.7500 0.5413 1 S S4 4 0.2024 0.2500 0.0325 1 O O5 8 0.0803 0.5394 0.7289 1 O O6 8 0.1487 0.0395 0.0755 1 O O7 4 0.1173 0.2500 0.3283 1 O O8 4 0.1916 0.2500 0.9297 1 ]
3.5399969548070502
Ricci_MP
K2(SO2)3
14.6605
14.7053
14.7174
14.5766
mp-3916
1
492053372052395.6
399858721084364.8
526525554664767.5
371049454129684.4
data_[K8S12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9543] _cell_length_b [5.8156] _cell_length_c [14.3067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2(SO2)3] _chemical_formula_sum '[K8 S12 O24]' _cell_volume [828.2104] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1349 0.7500 0.9108 1 K K1 4 0.1826 0.7500 0.2353 1 S S2 4 0.0292 0.7500 0.6847 1 S S3 4 0.0863 0.7500 0.5413 1 S S4 4 0.2024 0.2500 0.0325 1 O O5 8 0.0803 0.5394 0.7289 1 O O6 8 0.1487 0.0395 0.0755 1 O O7 4 0.1173 0.2500 0.3283 1 O O8 4 0.1916 0.2500 0.9297 1 ]
3.5399969548070502
Ricci_MP
K2(SO2)3
14.692
14.6019
14.7214
14.5694
mp-3917
0
942527574202390.6
946711012729095.0
864364436238637.0
755555254661135.1
data_[Cd8Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4069] _cell_length_b [6.6939] _cell_length_c [5.2881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cd2GeO4] _chemical_formula_sum '[Cd8 Ge4 O16]' _cell_volume [403.7807] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2196 0.7500 0.4898 1 Ge Ge2 4 0.0980 0.2500 0.4331 1 O O3 8 0.1645 0.0394 0.2799 1 O O4 4 0.0467 0.7500 0.7103 1 O O5 4 0.0971 0.2500 0.7666 1 ]
1.08929890729966
Ricci_MP
Cd2GeO4
14.9743
14.9762
14.9367
14.8783
mp-3917
1
144195002352811.25
365216169363611.1
670939894559751.1
1211873124126535.8
data_[Cd8Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4069] _cell_length_b [6.6939] _cell_length_c [5.2881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cd2GeO4] _chemical_formula_sum '[Cd8 Ge4 O16]' _cell_volume [403.7807] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2196 0.7500 0.4898 1 Ge Ge2 4 0.0980 0.2500 0.4331 1 O O3 8 0.1645 0.0394 0.2799 1 O O4 4 0.0467 0.7500 0.7103 1 O O5 4 0.0971 0.2500 0.7666 1 ]
1.08929890729966
Ricci_MP
Cd2GeO4
14.159
14.5625
14.8267
15.0835
mp-3919
0
524986098144776.94
510810292425967.7
434205069033437.0
338090883602469.2
data_[K18B18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.8887] _cell_length_b [12.8887] _cell_length_c [7.5240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [KBO2] _chemical_formula_sum '[K18 B18 O36]' _cell_volume [1082.4201] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 18 0.0000 0.4400 0.7500 1 B B1 18 0.0000 0.1129 0.7500 1 O O2 18 0.0000 0.1081 0.2500 1 O O3 18 0.0000 0.2157 0.7500 1 ]
4.130103025195011
Ricci_MP
KBO2
14.7201
14.7083
14.6377
14.529
mp-3919
1
295598921429225.6
698256638704297.1
1128115962491793.2
1720666105951452.2
data_[K18B18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.8887] _cell_length_b [12.8887] _cell_length_c [7.5240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [KBO2] _chemical_formula_sum '[K18 B18 O36]' _cell_volume [1082.4201] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 18 0.0000 0.4400 0.7500 1 B B1 18 0.0000 0.1129 0.7500 1 O O2 18 0.0000 0.1081 0.2500 1 O O3 18 0.0000 0.2157 0.7500 1 ]
4.130103025195011
Ricci_MP
KBO2
14.4707
14.844
15.0524
15.2357
mp-3922
0
1641957798548672.0
1880778908980750.8
1872982266911018.8
1768337729113257.8
data_[Ag8Sb8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9656] _cell_length_b [4.6616] _cell_length_c [13.2713] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AgSbS2] _chemical_formula_sum '[Ag8 Sb8 S16]' _cell_volume [792.4373] _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 [ Ag Ag0 4 0.0000 0.0021 0.2500 1 Ag Ag1 4 0.0000 0.5000 0.0000 1 Sb Sb2 8 0.2461 0.4729 0.3739 1 S S3 8 0.1095 0.1933 0.9149 1 S S4 8 0.1446 0.3474 0.1979 1 ]
1.3670999251264
Ricci_MP
AgSbS2
15.2154
15.2743
15.2725
15.2476
mp-3922
1
873898551871948.4
1411367604108726.8
1773435483779375.8
2131744557918860.8
data_[Ag8Sb8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9656] _cell_length_b [4.6616] _cell_length_c [13.2713] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AgSbS2] _chemical_formula_sum '[Ag8 Sb8 S16]' _cell_volume [792.4373] _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 [ Ag Ag0 4 0.0000 0.0021 0.2500 1 Ag Ag1 4 0.0000 0.5000 0.0000 1 Sb Sb2 8 0.2461 0.4729 0.3739 1 S S3 8 0.1095 0.1933 0.9149 1 S S4 8 0.1446 0.3474 0.1979 1 ]
1.3670999251264
Ricci_MP
AgSbS2
14.9415
15.1496
15.2488
15.3287