Datasets:
c-bone
/
ricci_pf

Dataset card Data Studio Files
xet
Community
1
Material ID
string
dope_type
string
pf_at_300K
string
pf_at_500K
string
pf_at_700K
string
pf_at_1000K
string
CIF
string
gap
string
Database
string
Reduced Formula
string
norm_pf_at_300K
string
norm_pf_at_500K
string
norm_pf_at_700K
string
norm_pf_at_1000K
string
mp-4050
0
478549352003303.7
1143131618823476.2
1957623811818016.0
3020655390018755.5
data_[Eu2As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2154] _cell_length_b [4.2154] _cell_length_c [10.7612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Eu(AsRu)2] _chemical_formula_sum '[Eu2 As4 Ru4]' _cell_volume [191.2205] _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 [ Eu Eu0 2 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.3645 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Eu(AsRu)2
14.6799
15.0581
15.2917
15.4801
mp-4050
1
453655293266722.8
1089405619486964.4
1885105976491002.0
2947634006402956.0
data_[Eu2As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2154] _cell_length_b [4.2154] _cell_length_c [10.7612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Eu(AsRu)2] _chemical_formula_sum '[Eu2 As4 Ru4]' _cell_volume [191.2205] _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 [ Eu Eu0 2 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.3645 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Eu(AsRu)2
14.6567
15.0372
15.2753
15.4695
mp-4051
0
590650898538070.6
955807578083413.0
1076998122850946.4
1064560379352487.6
data_[Al4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.2422] _cell_length_b [7.2541] _cell_length_c [7.1670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [20] _chemical_formula_structural [AlPO4] _chemical_formula_sum '[Al4 P4 O16]' _cell_volume [376.5229] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2050 0.0000 0.5000 1 P P1 4 0.0000 0.2961 0.7500 1 O O2 8 0.0629 0.1763 0.5848 1 O O3 8 0.1606 0.4192 0.8143 1 ]
5.47499846109165
Ricci_MP
AlPO4
14.7713
14.9804
15.0322
15.0272
mp-4051
1
265583642776478.62
636235470257581.6
1052073445605654.0
1673104753551332.0
data_[Al4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C222_1] _cell_length_a [7.2422] _cell_length_b [7.2541] _cell_length_c [7.1670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [20] _chemical_formula_structural [AlPO4] _chemical_formula_sum '[Al4 P4 O16]' _cell_volume [376.5229] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2050 0.0000 0.5000 1 P P1 4 0.0000 0.2961 0.7500 1 O O2 8 0.0629 0.1763 0.5848 1 O O3 8 0.1606 0.4192 0.8143 1 ]
5.47499846109165
Ricci_MP
AlPO4
14.4242
14.8036
15.022
15.2235
mp-4052
0
843188620296859.6
1065903480151171.0
1144225109942353.8
1155026379586250.0
data_[Rb8Mn12Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.2620] _cell_length_b [11.9715] _cell_length_c [14.3494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Rb2Mn3Se4] _chemical_formula_sum '[Rb8 Mn12 Se16]' _cell_volume [1075.7078] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2368 0.8778 0.5000 1 Mn Mn1 8 0.0000 0.2283 0.2500 1 Mn Mn2 4 0.0000 0.5000 0.2500 1 Se Se3 16 0.2210 0.3670 0.1471 1 ]
0.42199414090088
Ricci_MP
Rb2Mn3Se4
14.9259
15.0277
15.0585
15.0626
mp-4052
1
290082747734406.4
301032898779129.7
123664346495288.8
201489187967752.1
data_[Rb8Mn12Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.2620] _cell_length_b [11.9715] _cell_length_c [14.3494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Rb2Mn3Se4] _chemical_formula_sum '[Rb8 Mn12 Se16]' _cell_volume [1075.7078] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2368 0.8778 0.5000 1 Mn Mn1 8 0.0000 0.2283 0.2500 1 Mn Mn2 4 0.0000 0.5000 0.2500 1 Se Se3 16 0.2210 0.3670 0.1471 1 ]
0.42199414090088
Ricci_MP
Rb2Mn3Se4
14.4625
14.4786
14.0922
14.3043
mp-4053
0
4058849433334.9087
15810283913741.287
30026158499148.05
50128622728829.91
data_[Yb4Sn4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7316] _cell_length_b [6.7316] _cell_length_c [6.7316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbSnPd2] _chemical_formula_sum '[Yb4 Sn4 Pd8]' _cell_volume [305.0351] _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 [ Yb Yb0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
YbSnPd2
12.6084
13.1989
13.4775
13.7001
mp-4053
1
5915032779307.714
18547482565189.49
35605772767671.37
60931535666096.47
data_[Yb4Sn4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7316] _cell_length_b [6.7316] _cell_length_c [6.7316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbSnPd2] _chemical_formula_sum '[Yb4 Sn4 Pd8]' _cell_volume [305.0351] _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 [ Yb Yb0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
YbSnPd2
12.772
13.2683
13.5515
13.7848
mp-4054
0
151939830514699.84
286137149587548.4
395854979931114.56
483612841921849.75
data_[Y4Al12Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.1566] _cell_length_b [4.0514] _cell_length_c [10.6467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YAl3Ni] _chemical_formula_sum '[Y4 Al12 Ni4]' _cell_volume [351.8268] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1855 0.2500 0.0089 1 Al Al1 4 0.0554 0.2500 0.5834 1 Al Al2 4 0.1148 0.7500 0.7860 1 Al Al3 4 0.1441 0.7500 0.2220 1 Ni Ni4 4 0.1059 0.2500 0.3568 1 ]
0.0
Ricci_MP
YAl3Ni
14.1817
14.4566
14.5975
14.6845
mp-4054
1
149218637772354.38
276599206674078.97
378046499090304.94
459197867211751.5
data_[Y4Al12Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.1566] _cell_length_b [4.0514] _cell_length_c [10.6467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YAl3Ni] _chemical_formula_sum '[Y4 Al12 Ni4]' _cell_volume [351.8268] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1855 0.2500 0.0089 1 Al Al1 4 0.0554 0.2500 0.5834 1 Al Al2 4 0.1148 0.7500 0.7860 1 Al Al3 4 0.1441 0.7500 0.2220 1 Ni Ni4 4 0.1059 0.2500 0.3568 1 ]
0.0
Ricci_MP
YAl3Ni
14.1738
14.4419
14.5775
14.662
mp-4056
0
720964882659670.4
1072613241566449.0
1244937997873815.2
1308946096847937.0
data_[Ca4Sc8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5355] _cell_length_b [3.1629] _cell_length_c [11.1867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaSc2O4] _chemical_formula_sum '[Ca4 Sc8 O16]' _cell_volume [337.3927] _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 0.2441 0.2500 0.6522 1 Sc Sc1 4 0.0698 0.2500 0.8876 1 Sc Sc2 4 0.0802 0.2500 0.3929 1 O O3 4 0.0228 0.7500 0.2840 1 O O4 4 0.0802 0.2500 0.0754 1 O O5 4 0.1231 0.7500 0.5244 1 O O6 4 0.2072 0.7500 0.8285 1 ]
3.4579954495449403
Ricci_MP
CaSc2O4
14.8579
15.0304
15.0951
15.1169
mp-4056
1
516678782207702.2
945474204759883.6
1301440456524667.2
1706843201779614.0
data_[Ca4Sc8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.5355] _cell_length_b [3.1629] _cell_length_c [11.1867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaSc2O4] _chemical_formula_sum '[Ca4 Sc8 O16]' _cell_volume [337.3927] _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 0.2441 0.2500 0.6522 1 Sc Sc1 4 0.0698 0.2500 0.8876 1 Sc Sc2 4 0.0802 0.2500 0.3929 1 O O3 4 0.0228 0.7500 0.2840 1 O O4 4 0.0802 0.2500 0.0754 1 O O5 4 0.1231 0.7500 0.5244 1 O O6 4 0.2072 0.7500 0.8285 1 ]
3.4579954495449403
Ricci_MP
CaSc2O4
14.7132
14.9756
15.1144
15.2322
mp-4064
0
121947178081035.3
299917454404713.3
510101640243363.3
820219764674918.0
data_[Ca2Ni4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9102] _cell_length_b [3.9102] _cell_length_c [9.3813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(NiP)2] _chemical_formula_sum '[Ca2 Ni4 P4]' _cell_volume [143.4376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3766 1 ]
0.0
Ricci_MP
Ca(NiP)2
14.0862
14.477
14.7077
14.9139
mp-4064
1
113945714472826.8
281309823450434.5
478895528134678.5
770837530769851.0
data_[Ca2Ni4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9102] _cell_length_b [3.9102] _cell_length_c [9.3813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(NiP)2] _chemical_formula_sum '[Ca2 Ni4 P4]' _cell_volume [143.4376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3766 1 ]
0.0
Ricci_MP
Ca(NiP)2
14.0567
14.4492
14.6802
14.887
mp-4066
0
308397868808734.56
226823514290461.72
187085556443111.6
157481091181048.9
data_[K16Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.6104] _cell_length_b [11.2514] _cell_length_c [15.9582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [KGaO2] _chemical_formula_sum '[K16 Ga16 O32]' _cell_volume [1007.3527] _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 [ K K0 8 0.2062 0.7337 0.8161 1 K K1 8 0.2429 0.5139 0.4393 1 Ga Ga2 8 0.2222 0.7375 0.5645 1 Ga Ga3 8 0.2333 0.5093 0.1890 1 O O4 8 0.0542 0.0194 0.7862 1 O O5 8 0.0609 0.1945 0.9899 1 O O6 8 0.1452 0.0940 0.6023 1 O O7 8 0.1608 0.6655 0.1568 1 ]
3.0500015656400303
Ricci_MP
KGaO2
14.4891
14.3557
14.272
14.1972
mp-4066
1
225875808267278.16
553925429563657.0
952373242950475.6
1590515166010602.0
data_[K16Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.6104] _cell_length_b [11.2514] _cell_length_c [15.9582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [KGaO2] _chemical_formula_sum '[K16 Ga16 O32]' _cell_volume [1007.3527] _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 [ K K0 8 0.2062 0.7337 0.8161 1 K K1 8 0.2429 0.5139 0.4393 1 Ga Ga2 8 0.2222 0.7375 0.5645 1 Ga Ga3 8 0.2333 0.5093 0.1890 1 O O4 8 0.0542 0.0194 0.7862 1 O O5 8 0.0609 0.1945 0.9899 1 O O6 8 0.1452 0.0940 0.6023 1 O O7 8 0.1608 0.6655 0.1568 1 ]
3.0500015656400303
Ricci_MP
KGaO2
14.3539
14.7435
14.9788
15.2015
mp-4068
0
589878367100212.4
935698389885546.0
964763499935778.6
844427587590378.4
data_[Na8Ge4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9617] _cell_length_b [15.6153] _cell_length_c [5.8734] _cell_angle_alpha [90.0000] _cell_angle_beta [113.6360] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2GeS3] _chemical_formula_sum '[Na8 Ge4 S12]' _cell_volume [584.9287] _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 0.2155 0.0304 0.3360 1 Na Na1 4 0.4511 0.6683 0.4831 1 Ge Ge2 4 0.0499 0.6715 0.8494 1 S S3 4 0.0202 0.1929 0.3050 1 S S4 4 0.1741 0.0688 0.8307 1 S S5 4 0.3837 0.6437 0.9487 1 ]
2.45159602317477
Ricci_MP
Na2GeS3
14.7708
14.9711
14.9844
14.9266
mp-4068
1
189613508466040.8
539712525667757.7
870542449147627.6
1046593792508701.6
data_[Na8Ge4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9617] _cell_length_b [15.6153] _cell_length_c [5.8734] _cell_angle_alpha [90.0000] _cell_angle_beta [113.6360] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2GeS3] _chemical_formula_sum '[Na8 Ge4 S12]' _cell_volume [584.9287] _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 0.2155 0.0304 0.3360 1 Na Na1 4 0.4511 0.6683 0.4831 1 Ge Ge2 4 0.0499 0.6715 0.8494 1 S S3 4 0.0202 0.1929 0.3050 1 S S4 4 0.1741 0.0688 0.8307 1 S S5 4 0.3837 0.6437 0.9487 1 ]
2.45159602317477
Ricci_MP
Na2GeS3
14.2779
14.7322
14.9398
15.0198
mp-4071
0
388713442683480.0
841963581766582.1
1144508690675633.8
1264051347500824.8
data_[Er4Ni6B12] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.6811] _cell_length_b [8.6058] _cell_length_c [3.4577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er2(NiB2)3] _chemical_formula_sum '[Er4 Ni6 B12]' _cell_volume [228.5620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.2249 0.0000 1 Ni Ni1 4 0.2285 0.5000 0.0000 1 Ni Ni2 2 0.0000 0.5000 0.5000 1 B B3 8 0.2344 0.3498 0.5000 1 B B4 4 0.1124 0.0000 0.5000 1 ]
0.0
Ricci_MP
Er2(NiB2)3
14.5896
14.9253
15.0586
15.1018
mp-4071
1
377887488369317.3
815625731739814.6
1111093019469289.2
1239118336414609.0
data_[Er4Ni6B12] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.6811] _cell_length_b [8.6058] _cell_length_c [3.4577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er2(NiB2)3] _chemical_formula_sum '[Er4 Ni6 B12]' _cell_volume [228.5620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.2249 0.0000 1 Ni Ni1 4 0.2285 0.5000 0.0000 1 Ni Ni2 2 0.0000 0.5000 0.5000 1 B B3 8 0.2344 0.3498 0.5000 1 B B4 4 0.1124 0.0000 0.5000 1 ]
0.0
Ricci_MP
Er2(NiB2)3
14.5774
14.9115
15.0458
15.0931
mp-4075
0
221485191317262.1
545879250419505.6
837607633515218.0
1044504877777333.2
data_[Tb4Zr4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2858] _cell_length_b [4.2858] _cell_length_c [16.7189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TbZrSb] _chemical_formula_sum '[Tb4 Zr4 Sb4]' _cell_volume [307.0990] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.3232 1 Zr Zr1 4 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.1326 1 ]
0.0
Ricci_MP
TbZrSb
14.3453
14.7371
14.923
15.0189
mp-4075
1
236284226964499.03
572533760628209.1
865377192809703.0
1061970709816482.4
data_[Tb4Zr4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2858] _cell_length_b [4.2858] _cell_length_c [16.7189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TbZrSb] _chemical_formula_sum '[Tb4 Zr4 Sb4]' _cell_volume [307.0990] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.3232 1 Zr Zr1 4 0.0000 0.5000 0.0000 1 Sb Sb2 4 0.0000 0.0000 0.1326 1 ]
0.0
Ricci_MP
TbZrSb
14.3734
14.7578
14.9372
15.0261
mp-4077
0
1018481188805836.6
889509651237652.0
766764423080394.5
633815767463916.9
data_[Cd2C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.4626] _cell_length_b [6.4626] _cell_length_c [6.4626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [Cd(CN)2] _chemical_formula_sum '[Cd2 C4 N4]' _cell_volume [269.9157] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 C C2 4 0.1997 0.1997 0.1997 1 N N3 4 0.3040 0.3040 0.3040 1 ]
6.088805646821671
Ricci_MP
Cd(CN)2
15.008
14.9492
14.8847
14.802
mp-4077
1
1165783651085301.5
1244522226836184.8
1224618101790381.0
1136571083823676.2
data_[Cd2C4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.4626] _cell_length_b [6.4626] _cell_length_c [6.4626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [Cd(CN)2] _chemical_formula_sum '[Cd2 C4 N4]' _cell_volume [269.9157] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 C C2 4 0.1997 0.1997 0.1997 1 N N3 4 0.3040 0.3040 0.3040 1 ]
6.088805646821671
Ricci_MP
Cd(CN)2
15.0666
15.095
15.088
15.0556
mp-4079
0
46579367304133.39
31924068042518.45
26865036680111.496
68272480537249.21
data_[Sc3Al1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5122] _cell_length_b [4.5122] _cell_length_c [4.5122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3AlC] _chemical_formula_sum '[Sc3 Al1 C1]' _cell_volume [91.8660] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Sc3AlC
13.6682
13.5041
13.4292
13.8342
mp-4079
1
354536194772307.8
351788707732222.25
286192515316447.9
291714308529524.7
data_[Sc3Al1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5122] _cell_length_b [4.5122] _cell_length_c [4.5122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3AlC] _chemical_formula_sum '[Sc3 Al1 C1]' _cell_volume [91.8660] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Sc3AlC
14.5497
14.5463
14.4567
14.465
mp-4081
0
1248418290400087.8
2058510296274108.0
2538837785421112.5
2705703513245216.0
data_[Ta1Cu3Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.7121] _cell_length_b [5.7121] _cell_length_c [5.7121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [TaCu3Se4] _chemical_formula_sum '[Ta1 Cu3 Se4]' _cell_volume [186.3758] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Cu Cu1 3 0.0000 0.0000 0.5000 1 Se Se2 4 0.2490 0.2490 0.2490 1 ]
1.6312952510231402
Ricci_MP
TaCu3Se4
15.0964
15.3136
15.4046
15.4323
mp-4081
1
1381501970502549.5
1963347821484236.0
2204392732460176.8
2272707172636682.0
data_[Ta1Cu3Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.7121] _cell_length_b [5.7121] _cell_length_c [5.7121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [TaCu3Se4] _chemical_formula_sum '[Ta1 Cu3 Se4]' _cell_volume [186.3758] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Cu Cu1 3 0.0000 0.0000 0.5000 1 Se Se2 4 0.2490 0.2490 0.2490 1 ]
1.6312952510231402
Ricci_MP
TaCu3Se4
15.1404
15.293
15.3433
15.3565
mp-4083
0
284834285978826.9
684383683847166.9
918052214237888.0
986585618212993.2
data_[Mg2Cu2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9999] _cell_length_b [3.9999] _cell_length_c [6.3090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [MgCuAs] _chemical_formula_sum '[Mg2 Cu2 As2]' _cell_volume [100.9367] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.3197 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.7453 1 ]
0.0
Ricci_MP
MgCuAs
14.4546
14.8353
14.9629
14.9941
mp-4083
1
132228255905176.88
191500493324972.1
253199320785653.72
335468648590841.06
data_[Mg2Cu2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9999] _cell_length_b [3.9999] _cell_length_c [6.3090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [MgCuAs] _chemical_formula_sum '[Mg2 Cu2 As2]' _cell_volume [100.9367] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.3197 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.7453 1 ]
0.0
Ricci_MP
MgCuAs
14.1213
14.2822
14.4035
14.5257
mp-4086
0
1235329327674197.5
1515779081568784.2
1498257529518137.2
1342007443813663.2
data_[La16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [10.8205] _cell_length_b [10.8205] _cell_length_c [10.8205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [La2Sn2O7] _chemical_formula_sum '[La16 Sn16 O56]' _cell_volume [1266.8870] _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 [ La La0 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 0.2068 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.66490606125331
Ricci_MP
La2Sn2O7
15.0918
15.1806
15.1756
15.1278
mp-4086
1
174598651307583.56
454841429949945.44
804463632820508.1
1363304433410245.5
data_[La16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [10.8205] _cell_length_b [10.8205] _cell_length_c [10.8205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [La2Sn2O7] _chemical_formula_sum '[La16 Sn16 O56]' _cell_volume [1266.8870] _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 [ La La0 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 0.2068 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.66490606125331
Ricci_MP
La2Sn2O7
14.242
14.6579
14.9055
15.1346
mp-4090
0
489518446800137.44
1353906805520238.8
2726283393187033.0
5137840265542857.0
data_[Ce2Si4Rh4] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0985] _cell_length_b [4.0985] _cell_length_c [10.1212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(SiRh)2] _chemical_formula_sum '[Ce2 Si4 Rh4]' _cell_volume [170.0139] _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 0.3782 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ce(SiRh)2
14.6898
15.1316
15.4356
15.7108
mp-4090
1
498879509708217.06
1355184773249541.8
2713711955782752.5
5115796262464932.0
data_[Ce2Si4Rh4] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0985] _cell_length_b [4.0985] _cell_length_c [10.1212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(SiRh)2] _chemical_formula_sum '[Ce2 Si4 Rh4]' _cell_volume [170.0139] _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 0.3782 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ce(SiRh)2
14.698
15.132
15.4336
15.7089
mp-4091
0
54879493560955.4
45091926262798.76
17909391689351.977
138576474123.465
data_[Ni8Mo12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [6.6601] _cell_length_b [6.6601] _cell_length_c [6.6601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [213] _chemical_formula_structural [Ni2Mo3N] _chemical_formula_sum '[Ni8 Mo12 N4]' _cell_volume [295.4257] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 8 0.0664 0.0664 0.0664 1 Mo Mo1 12 0.0493 0.8750 0.7007 1 N N2 4 0.1250 0.6250 0.8750 1 ]
0.0
Ricci_MP
Ni2Mo3N
13.7394
13.6541
13.2531
11.1417
mp-4091
1
50778959126835.97
39800429826480.24
15962196146720.506
49317057254.4387
data_[Ni8Mo12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [6.6601] _cell_length_b [6.6601] _cell_length_c [6.6601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [213] _chemical_formula_structural [Ni2Mo3N] _chemical_formula_sum '[Ni8 Mo12 N4]' _cell_volume [295.4257] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 8 0.0664 0.0664 0.0664 1 Mo Mo1 12 0.0493 0.8750 0.7007 1 N N2 4 0.1250 0.6250 0.8750 1 ]
0.0
Ricci_MP
Ni2Mo3N
13.7057
13.5999
13.2031
10.693
mp-4092
0
407450471308016.0
378209970093109.44
342836443082221.06
304904267483835.8
data_[Sr4Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9749] _cell_length_b [7.4810] _cell_length_c [8.7825] _cell_angle_alpha [90.0000] _cell_angle_beta [126.6916] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrSeO4] _chemical_formula_sum '[Sr4 Se4 O16]' _cell_volume [367.4613] _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 0.1845 0.6559 0.2816 1 Se Se1 4 0.3066 0.1638 0.1939 1 O O2 4 0.1148 0.1629 0.6135 1 O O3 4 0.1870 0.0051 0.2477 1 O O4 4 0.3314 0.1063 0.0220 1 O O5 4 0.4132 0.7142 0.1242 1 ]
3.51199644081511
Ricci_MP
SrSeO4
14.6101
14.5777
14.5351
14.4842
mp-4092
1
261066489594143.88
608904571045075.0
978975937601016.4
1480608156800010.8
data_[Sr4Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9749] _cell_length_b [7.4810] _cell_length_c [8.7825] _cell_angle_alpha [90.0000] _cell_angle_beta [126.6916] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrSeO4] _chemical_formula_sum '[Sr4 Se4 O16]' _cell_volume [367.4613] _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 0.1845 0.6559 0.2816 1 Se Se1 4 0.3066 0.1638 0.1939 1 O O2 4 0.1148 0.1629 0.6135 1 O O3 4 0.1870 0.0051 0.2477 1 O O4 4 0.3314 0.1063 0.0220 1 O O5 4 0.4132 0.7142 0.1242 1 ]
3.51199644081511
Ricci_MP
SrSeO4
14.4168
14.7845
14.9908
15.1704
mp-4096
0
229723598542748.03
513320926752449.8
751817924908612.6
1028190407863104.4
data_[Ce4Al4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.3398] _cell_length_b [5.3398] _cell_length_c [7.6582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CeAlO3] _chemical_formula_sum '[Ce4 Al4 O12]' _cell_volume [218.3672] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.5000 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2119 0.2881 0.5000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
CeAlO3
14.3612
14.7104
14.8761
15.0121
mp-4096
1
233207953180065.72
511730200093329.3
747303990388276.0
1022706776516883.0
data_[Ce4Al4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.3398] _cell_length_b [5.3398] _cell_length_c [7.6582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CeAlO3] _chemical_formula_sum '[Ce4 Al4 O12]' _cell_volume [218.3672] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.5000 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2119 0.2881 0.5000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
CeAlO3
14.3677
14.709
14.8735
15.0098
mp-4100
0
323464342126796.8
847049620753352.4
1467430870632886.5
2190935677558329.5
data_[Ca24Ir6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.4279] _cell_length_b [9.4279] _cell_length_c [11.2526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ca4IrO6] _chemical_formula_sum '[Ca24 Ir6 O36]' _cell_volume [866.1957] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 18 0.0000 0.3603 0.2500 1 Ca Ca1 6 0.0000 0.0000 0.2500 1 Ir Ir2 6 0.0000 0.0000 0.0000 1 O O3 36 0.0330 0.8407 0.8957 1 ]
0.0
Ricci_MP
Ca4IrO6
14.5098
14.9279
15.1666
15.3406
mp-4100
1
373394257078196.94
910763590978084.0
1531909452601879.0
2252042038597462.5
data_[Ca24Ir6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.4279] _cell_length_b [9.4279] _cell_length_c [11.2526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ca4IrO6] _chemical_formula_sum '[Ca24 Ir6 O36]' _cell_volume [866.1957] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 18 0.0000 0.3603 0.2500 1 Ca Ca1 6 0.0000 0.0000 0.2500 1 Ir Ir2 6 0.0000 0.0000 0.0000 1 O O3 36 0.0330 0.8407 0.8957 1 ]
0.0
Ricci_MP
Ca4IrO6
14.5722
14.9594
15.1852
15.3526
mp-4103
0
900497364278181.5
1149417289522190.8
1180988983241112.0
1091189943690716.0
data_[Sr8Sb8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5729] _cell_length_b [10.5253] _cell_length_c [7.7995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Sr2Sb2O7] _chemical_formula_sum '[Sr8 Sb8 O28]' _cell_volume [621.6719] _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 0.0000 0.0000 1 Sr Sr1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 O O4 16 0.2047 0.6188 0.5679 1 O O5 8 0.0000 0.0916 0.7187 1 O O6 4 0.0000 0.2500 0.1519 1 ]
1.36470532334672
Ricci_MP
Sr2Sb2O7
14.9545
15.0605
15.0722
15.0379
mp-4103
1
160030022591757.53
418596648667917.6
756596982501849.6
1323541801839521.2
data_[Sr8Sb8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.5729] _cell_length_b [10.5253] _cell_length_c [7.7995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Sr2Sb2O7] _chemical_formula_sum '[Sr8 Sb8 O28]' _cell_volume [621.6719] _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 0.0000 0.0000 1 Sr Sr1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 O O4 16 0.2047 0.6188 0.5679 1 O O5 8 0.0000 0.0916 0.7187 1 O O6 4 0.0000 0.2500 0.1519 1 ]
1.36470532334672
Ricci_MP
Sr2Sb2O7
14.2042
14.6218
14.8789
15.1217
mp-4104
0
717294123830773.9
1184162502149679.8
1520664064910288.0
1742385087699732.0
data_[Ho4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.9371] _cell_length_b [6.9371] _cell_length_c [6.0396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [HoPO4] _chemical_formula_sum '[Ho4 P4 O16]' _cell_volume [290.6468] _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 [ Ho Ho0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1748 0.8390 1 ]
5.90659822049511
Ricci_MP
HoPO4
14.8557
15.0734
15.182
15.2411
mp-4104
1
331051037177705.44
1020953814027866.4
1801041923229996.2
2571780099952153.0
data_[Ho4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.9371] _cell_length_b [6.9371] _cell_length_c [6.0396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [HoPO4] _chemical_formula_sum '[Ho4 P4 O16]' _cell_volume [290.6468] _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 [ Ho Ho0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1748 0.8390 1 ]
5.90659822049511
Ricci_MP
HoPO4
14.5199
15.009
15.2555
15.4102
mp-4106
0
363945163677279.5
119300708854874.84
204101625312826.5
520934884563305.0
data_[Yb3Sn3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7917] _cell_length_b [7.7917] _cell_length_c [3.7675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [YbSnPd] _chemical_formula_sum '[Yb3 Sn3 Pd3]' _cell_volume [198.0850] _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 [ Yb Yb0 3 0.0000 0.5989 0.0000 1 Sn Sn1 3 0.0000 0.2694 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
YbSnPd
14.561
14.0766
14.3098
14.7168
mp-4106
1
310720214805883.3
110616389127328.56
213746284582073.7
545670856311052.5
data_[Yb3Sn3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7917] _cell_length_b [7.7917] _cell_length_c [3.7675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [YbSnPd] _chemical_formula_sum '[Yb3 Sn3 Pd3]' _cell_volume [198.0850] _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 [ Yb Yb0 3 0.0000 0.5989 0.0000 1 Sn Sn1 3 0.0000 0.2694 0.5000 1 Pd Pd2 2 0.3333 0.6667 0.5000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
YbSnPd
14.4924
14.0438
14.3299
14.7369
mp-4109
0
21694195565311.465
57560179410353.24
102079466444306.92
155404900648819.84
data_[Ba2As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2057] _cell_length_b [4.2057] _cell_length_c [12.4285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(AsRu)2] _chemical_formula_sum '[Ba2 As4 Ru4]' _cell_volume [219.8319] _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 0.0000 1 As As1 4 0.0000 0.0000 0.3497 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ba(AsRu)2
13.3363
13.7601
14.0089
14.1915
mp-4109
1
21582106308394.043
57356389767521.41
100650642996927.56
147821512846461.9
data_[Ba2As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2057] _cell_length_b [4.2057] _cell_length_c [12.4285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(AsRu)2] _chemical_formula_sum '[Ba2 As4 Ru4]' _cell_volume [219.8319] _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 0.0000 1 As As1 4 0.0000 0.0000 0.3497 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ba(AsRu)2
13.3341
13.7586
14.0028
14.1697
mp-4112
0
419694831125748.0
352133978378032.06
291637306657650.7
227260980712034.0
data_[Tl8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9758] _cell_length_b [5.9812] _cell_length_c [10.9365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tl2SO4] _chemical_formula_sum '[Tl8 S4 O16]' _cell_volume [521.7219] _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 0.0074 0.7500 0.3014 1 Tl Tl1 4 0.1703 0.2500 0.0827 1 S S2 4 0.2220 0.2500 0.4228 1 O O3 8 0.2113 0.5447 0.8606 1 O O4 4 0.0351 0.2500 0.4194 1 O O5 4 0.2174 0.7500 0.0535 1 ]
3.79910375192197
Ricci_MP
Tl2SO4
14.6229
14.5467
14.4648
14.3565
mp-4112
1
1223604644982186.0
2046649926111992.8
2534468973515138.0
2823460363722174.5
data_[Tl8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9758] _cell_length_b [5.9812] _cell_length_c [10.9365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tl2SO4] _chemical_formula_sum '[Tl8 S4 O16]' _cell_volume [521.7219] _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 0.0074 0.7500 0.3014 1 Tl Tl1 4 0.1703 0.2500 0.0827 1 S S2 4 0.2220 0.2500 0.4228 1 O O3 8 0.2113 0.5447 0.8606 1 O O4 4 0.0351 0.2500 0.4194 1 O O5 4 0.2174 0.7500 0.0535 1 ]
3.79910375192197
Ricci_MP
Tl2SO4
15.0876
15.311
15.4039
15.4508
mp-4117
0
606591557955071.4
544621370762489.75
489626105253284.5
437712029410561.75
data_[Li8Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ccc2] _cell_length_a [5.8877] _cell_length_b [14.7990] _cell_length_c [4.8428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [37] _chemical_formula_structural [Li2Si2O5] _chemical_formula_sum '[Li8 Si8 O20]' _cell_volume [421.9648] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1528 0.0578 0.9035 1 Si Si1 8 0.1556 0.3518 0.4067 1 O O2 8 0.0920 0.3624 0.0729 1 O O3 8 0.1690 0.9283 0.9990 1 O O4 4 0.2500 0.2500 0.4628 1 ]
5.1562987333233306
Ricci_MP
Li2Si2O5
14.7829
14.7361
14.6899
14.6412
mp-4117
1
276658332271771.1
657270322705135.0
1071749085193410.0
1665208744540838.2
data_[Li8Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ccc2] _cell_length_a [5.8877] _cell_length_b [14.7990] _cell_length_c [4.8428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [37] _chemical_formula_structural [Li2Si2O5] _chemical_formula_sum '[Li8 Si8 O20]' _cell_volume [421.9648] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1528 0.0578 0.9035 1 Si Si1 8 0.1556 0.3518 0.4067 1 O O2 8 0.0920 0.3624 0.0729 1 O O3 8 0.1690 0.9283 0.9990 1 O O4 4 0.2500 0.2500 0.4628 1 ]
5.1562987333233306
Ricci_MP
Li2Si2O5
14.4419
14.8177
15.0301
15.2215
mp-4120
0
340268230774845.44
774051893805982.1
976519413383454.0
1144267033870368.2
data_[Ca2Cu2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1954] _cell_length_b [4.1954] _cell_length_c [7.9603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaCuAs] _chemical_formula_sum '[Ca2 Cu2 As2]' _cell_volume [121.3389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 As As2 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
CaCuAs
14.5318
14.8888
14.9897
15.0585
mp-4120
1
805683614143022.4
695003748876650.1
626310198607718.1
790601390521491.0
data_[Ca2Cu2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1954] _cell_length_b [4.1954] _cell_length_c [7.9603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaCuAs] _chemical_formula_sum '[Ca2 Cu2 As2]' _cell_volume [121.3389] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 As As2 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
CaCuAs
14.9062
14.842
14.7968
14.898
mp-4122
0
335268267238251.75
287112089051108.2
256904543272140.62
236823848410242.84
data_[Ga3P3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.0091] _cell_length_b [5.0091] _cell_length_c [11.2474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [GaPO4] _chemical_formula_sum '[Ga3 P3 O12]' _cell_volume [244.4047] _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 [ Ga Ga0 3 0.0000 0.4607 0.6667 1 P P1 3 0.0000 0.4623 0.1667 1 O O2 6 0.0974 0.6894 0.2725 1 O O3 6 0.1459 0.7334 0.7924 1 ]
4.43970054506216
Ricci_MP
GaPO4
14.5254
14.4581
14.4098
14.3744
mp-4122
1
307256558156760.0
709794673422882.9
1144383230467940.0
1746752590170243.2
data_[Ga3P3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [5.0091] _cell_length_b [5.0091] _cell_length_c [11.2474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [GaPO4] _chemical_formula_sum '[Ga3 P3 O12]' _cell_volume [244.4047] _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 [ Ga Ga0 3 0.0000 0.4607 0.6667 1 P P1 3 0.0000 0.4623 0.1667 1 O O2 6 0.0974 0.6894 0.2725 1 O O3 6 0.1459 0.7334 0.7924 1 ]
4.43970054506216
Ricci_MP
GaPO4
14.4875
14.8511
15.0586
15.2422
mp-4123
0
258362202195932.88
645405885787263.9
1095669122583144.4
1789505171010950.0
data_[Er3Tl3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9985] _cell_length_b [3.9985] _cell_length_c [22.6052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErTlS2] _chemical_formula_sum '[Er3 Tl3 S6]' _cell_volume [312.9908] _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 [ Er Er0 3 0.0000 0.0000 0.0000 1 Tl Tl1 3 -0.0000 -0.0000 0.5000 1 S S2 6 0.0000 0.0000 0.2681 1 ]
1.44730547905375
Ricci_MP
ErTlS2
14.4122
14.8098
15.0397
15.2527
mp-4123
1
1410200915700085.2
2250245834558700.0
2929486304209374.5
3728201994134212.0
data_[Er3Tl3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9985] _cell_length_b [3.9985] _cell_length_c [22.6052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErTlS2] _chemical_formula_sum '[Er3 Tl3 S6]' _cell_volume [312.9908] _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 [ Er Er0 3 0.0000 0.0000 0.0000 1 Tl Tl1 3 -0.0000 -0.0000 0.5000 1 S S2 6 0.0000 0.0000 0.2681 1 ]
1.44730547905375
Ricci_MP
ErTlS2
15.1493
15.3522
15.4668
15.5715
mp-4124
0
1001607543428668.0
1672119954136245.2
2176801546919972.8
2666715070736639.5
data_[Ca3C3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7213] _cell_length_b [3.7213] _cell_length_c [14.8744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaCN2] _chemical_formula_sum '[Ca3 C3 N6]' _cell_volume [178.3806] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 C C1 3 -0.0000 -0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.4169 1 ]
3.58040585983915
Ricci_MP
CaCN2
15.0007
15.2233
15.3378
15.426
mp-4124
1
320957712230024.56
778482041697357.4
1387988816887670.5
2459626823990763.5
data_[Ca3C3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7213] _cell_length_b [3.7213] _cell_length_c [14.8744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaCN2] _chemical_formula_sum '[Ca3 C3 N6]' _cell_volume [178.3806] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 C C1 3 -0.0000 -0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.4169 1 ]
3.58040585983915
Ricci_MP
CaCN2
14.5064
14.8912
15.1424
15.3909
mp-4135
0
272269194699748.62
233920859606267.4
193977691687065.0
156917984489316.22
data_[Rb4P4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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 [6.6254] _cell_length_b [4.3183] _cell_length_c [13.4016] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7641] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [RbPO3] _chemical_formula_sum '[Rb4 P4 O12]' _cell_volume [350.9148] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.3138 0.1342 0.0925 1 P P1 4 0.1387 0.5101 0.8208 1 O O2 4 0.0621 0.7424 0.2198 1 O O3 4 0.1338 0.6550 0.9215 1 O O4 4 0.3475 0.1311 0.3229 1 ]
5.10749511637042
Ricci_MP
RbPO3
14.435
14.3691
14.2878
14.1957
mp-4135
1
243573555234726.4
575716629502732.9
935719048812954.0
1450240047718965.2
data_[Rb4P4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 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 [6.6254] _cell_length_b [4.3183] _cell_length_c [13.4016] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7641] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [RbPO3] _chemical_formula_sum '[Rb4 P4 O12]' _cell_volume [350.9148] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.3138 0.1342 0.0925 1 P P1 4 0.1387 0.5101 0.8208 1 O O2 4 0.0621 0.7424 0.2198 1 O O3 4 0.1338 0.6550 0.9215 1 O O4 4 0.3475 0.1311 0.3229 1 ]
5.10749511637042
Ricci_MP
RbPO3
14.3866
14.7602
14.9711
15.1614
mp-4138
0
430168303676112.06
361587523740548.8
289936531775663.6
215036030016960.5
data_[Rb8C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9767] _cell_length_b [10.1879] _cell_length_c [7.6520] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7561] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2CO3] _chemical_formula_sum '[Rb8 C4 O12]' _cell_volume [463.5799] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2421 0.5817 0.6818 1 Rb Rb1 4 0.2571 0.2246 0.5225 1 C C2 4 0.2514 0.5843 0.2612 1 O O3 4 0.0680 0.6524 0.2737 1 O O4 4 0.2587 0.0389 0.8104 1 O O5 4 0.4269 0.6391 0.2034 1 ]
3.27780166562402
Ricci_MP
Rb2CO3
14.6336
14.5582
14.4623
14.3325
mp-4138
1
310304588260650.06
722272711647914.9
1160215679775900.2
1780304864033213.2
data_[Rb8C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9767] _cell_length_b [10.1879] _cell_length_c [7.6520] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7561] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2CO3] _chemical_formula_sum '[Rb8 C4 O12]' _cell_volume [463.5799] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2421 0.5817 0.6818 1 Rb Rb1 4 0.2571 0.2246 0.5225 1 C C2 4 0.2514 0.5843 0.2612 1 O O3 4 0.0680 0.6524 0.2737 1 O O4 4 0.2587 0.0389 0.8104 1 O O5 4 0.4269 0.6391 0.2034 1 ]
3.27780166562402
Ricci_MP
Rb2CO3
14.4918
14.8587
15.0645
15.2505
mp-4139
0
1182240851175.0618
32717369985898.67
177551537405827.56
479792126821364.06
data_[Nb16Ga4S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.0881] _cell_length_b [10.0881] _cell_length_c [10.0881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Nb4GaS8] _chemical_formula_sum '[Nb16 Ga4 S32]' _cell_volume [1026.6745] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 16 0.1446 0.3554 0.1446 1 Ga Ga1 4 0.2500 0.2500 0.7500 1 S S2 16 0.1169 0.1169 0.6169 1 S S3 16 0.1180 0.1180 0.1180 1 ]
0.0
Ricci_MP
Nb4GaS8
12.0727
13.5148
14.2493
14.6811
mp-4139
1
525948613.258154
18520817406935.73
141372947716720.1
421053710310450.3
data_[Nb16Ga4S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.0881] _cell_length_b [10.0881] _cell_length_c [10.0881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Nb4GaS8] _chemical_formula_sum '[Nb16 Ga4 S32]' _cell_volume [1026.6745] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 16 0.1446 0.3554 0.1446 1 Ga Ga1 4 0.2500 0.2500 0.7500 1 S S2 16 0.1169 0.1169 0.6169 1 S S3 16 0.1180 0.1180 0.1180 1 ]
0.0
Ricci_MP
Nb4GaS8
8.7209
13.2677
14.1504
14.6243
mp-4142
0
847316921341061.4
805787089818198.4
635190850408985.2
634742423965993.2
data_[Mn4Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1539] _cell_length_b [6.1539] _cell_length_c [6.1539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnSbPd] _chemical_formula_sum '[Mn4 Sb4 Pd4]' _cell_volume [233.0473] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.7500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
MnSbPd
14.928
14.9062
14.8029
14.8026
mp-4142
1
838719560872641.6
815473246211779.9
653775739381577.9
660720602942313.9
data_[Mn4Sb4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1539] _cell_length_b [6.1539] _cell_length_c [6.1539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnSbPd] _chemical_formula_sum '[Mn4 Sb4 Pd4]' _cell_volume [233.0473] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.7500 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
MnSbPd
14.9236
14.9114
14.8154
14.82
mp-4150
0
270283625177890.4
674433167410733.9
1142309721254104.5
1958435064337760.8
data_[Ca1Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4752] _cell_length_b [4.4752] _cell_length_c [7.4403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca(MnSb)2] _chemical_formula_sum '[Ca1 Mn2 Sb2]' _cell_volume [129.0464] _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 Mn Mn1 2 0.3333 0.6667 0.6138 1 Sb Sb2 2 0.3333 0.6667 0.2574 1 ]
0.0
Ricci_MP
Ca(MnSb)2
14.4318
14.8289
15.0578
15.2919
mp-4150
1
269822595671346.62
672481791989905.0
1145559127873067.8
1971419025411292.0
data_[Ca1Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4752] _cell_length_b [4.4752] _cell_length_c [7.4403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca(MnSb)2] _chemical_formula_sum '[Ca1 Mn2 Sb2]' _cell_volume [129.0464] _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 Mn Mn1 2 0.3333 0.6667 0.6138 1 Sb Sb2 2 0.3333 0.6667 0.2574 1 ]
0.0
Ricci_MP
Ca(MnSb)2
14.4311
14.8277
15.059
15.2948
mp-4155
0
897871682040994.1
1038570201073502.8
988367112121414.4
868939590077139.9
data_[Ca16Nb16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5834] _cell_length_b [10.5834] _cell_length_c [10.5834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ca2Nb2O7] _chemical_formula_sum '[Ca16 Nb16 O56]' _cell_volume [1185.4366] _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 [ Ca Ca0 16 0.1250 0.1250 0.6250 1 Nb Nb1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.1926 1 O O3 8 0.0000 0.0000 0.5000 1 ]
1.44209449904456
Ricci_MP
Ca2Nb2O7
14.9532
15.0164
14.9949
14.939
mp-4155
1
588554374770475.1
1209767580014013.5
1661509404154260.8
1813541886064580.8
data_[Ca16Nb16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5834] _cell_length_b [10.5834] _cell_length_c [10.5834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ca2Nb2O7] _chemical_formula_sum '[Ca16 Nb16 O56]' _cell_volume [1185.4366] _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 [ Ca Ca0 16 0.1250 0.1250 0.6250 1 Nb Nb1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.1926 1 O O3 8 0.0000 0.0000 0.5000 1 ]
1.44209449904456
Ricci_MP
Ca2Nb2O7
14.7698
15.0827
15.2205
15.2585
mp-4156
0
959176953643851.0
1488726395386196.2
1633247555676627.0
1609846528682567.0
data_[Li8Zr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.4512] _cell_length_b [9.1452] _cell_length_c [5.4614] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1288] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2ZrO3] _chemical_formula_sum '[Li8 Zr4 O12]' _cell_volume [252.2085] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2583 0.2500 1 Li Li1 4 0.0000 0.4241 0.7500 1 Zr Zr2 4 0.0000 0.0909 0.7500 1 O O3 8 0.2305 0.0759 0.5128 1 O O4 4 0.2500 0.2500 0.0000 1 ]
3.750204895125551
Ricci_MP
Li2ZrO3
14.9819
15.1728
15.2131
15.2068
mp-4156
1
507350340962134.5
1202654432753889.0
1877012029589498.0
2580808936325808.5
data_[Li8Zr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.4512] _cell_length_b [9.1452] _cell_length_c [5.4614] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1288] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2ZrO3] _chemical_formula_sum '[Li8 Zr4 O12]' _cell_volume [252.2085] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2583 0.2500 1 Li Li1 4 0.0000 0.4241 0.7500 1 Zr Zr2 4 0.0000 0.0909 0.7500 1 O O3 8 0.2305 0.0759 0.5128 1 O O4 4 0.2500 0.2500 0.0000 1 ]
3.750204895125551
Ricci_MP
Li2ZrO3
14.7053
15.0801
15.2735
15.4118
mp-4157
0
332234262635945.25
269232954808129.2
242411326644541.7
221728134997209.4
data_[Sr4N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [7.9186] _cell_length_b [7.9186] _cell_length_c [7.9186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Sr(NO3)2] _chemical_formula_sum '[Sr4 N8 O24]' _cell_volume [496.5321] _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 0.0000 0.0000 1 N N1 8 0.1576 0.6576 0.8424 1 O O2 24 0.0272 0.7294 0.7836 1 ]
3.71420423427877
Ricci_MP
Sr(NO3)2
14.5214
14.4301
14.3846
14.3458
mp-4157
1
332355471809539.94
297768230133595.44
267039572431979.9
230025207781751.2
data_[Sr4N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [7.9186] _cell_length_b [7.9186] _cell_length_c [7.9186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Sr(NO3)2] _chemical_formula_sum '[Sr4 N8 O24]' _cell_volume [496.5321] _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 0.0000 0.0000 1 N N1 8 0.1576 0.6576 0.8424 1 O O2 24 0.0272 0.7294 0.7836 1 ]
3.71420423427877
Ricci_MP
Sr(NO3)2
14.5216
14.4739
14.4266
14.3618
mp-4158
0
1281614728269.6665
2748110095335.6675
9522187042024.297
71293183524585.72
data_[Nd4Cu2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9739] _cell_length_b [3.9739] _cell_length_c [12.3471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd2CuO4] _chemical_formula_sum '[Nd4 Cu2 O8]' _cell_volume [194.9799] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3501 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.5000 0.0000 1 O O3 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Nd2CuO4
12.1078
12.439
12.9787
13.853
mp-4158
1
2024333843185.582
4774412786686.071
9778204947156.615
57591063300688.31
data_[Nd4Cu2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9739] _cell_length_b [3.9739] _cell_length_c [12.3471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd2CuO4] _chemical_formula_sum '[Nd4 Cu2 O8]' _cell_volume [194.9799] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3501 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.5000 0.0000 1 O O3 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Nd2CuO4
12.3063
12.6789
12.9903
13.7604
mp-4160
0
810908326654501.0
1046541576439686.0
1055585059546624.0
953526496629415.4
data_[Tl12P4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4713] _cell_length_b [11.2989] _cell_length_c [9.5866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tl3PSe4] _chemical_formula_sum '[Tl12 P4 Se16]' _cell_volume [1025.9148] _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 8 0.0675 0.0540 0.8056 1 Tl Tl1 4 0.0979 0.7500 0.6084 1 P P2 4 0.2204 0.7500 0.0278 1 Se Se3 8 0.1597 0.0878 0.4674 1 Se Se4 4 0.0054 0.7500 0.9329 1 Se Se5 4 0.1911 0.7500 0.2613 1 ]
1.4837959448100102
Ricci_MP
Tl3PSe4
14.909
15.0198
15.0235
14.9793
mp-4160
1
740624384978537.4
1163226818847525.2
1365624445613464.0
1400769558512599.2
data_[Tl12P4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4713] _cell_length_b [11.2989] _cell_length_c [9.5866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tl3PSe4] _chemical_formula_sum '[Tl12 P4 Se16]' _cell_volume [1025.9148] _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 8 0.0675 0.0540 0.8056 1 Tl Tl1 4 0.0979 0.7500 0.6084 1 P P2 4 0.2204 0.7500 0.0278 1 Se Se3 8 0.1597 0.0878 0.4674 1 Se Se4 4 0.0054 0.7500 0.9329 1 Se Se5 4 0.1911 0.7500 0.2613 1 ]
1.4837959448100102
Ricci_MP
Tl3PSe4
14.8696
15.0657
15.1353
15.1464
mp-4163
0
540837702852373.5
573614903124493.6
560632946059383.7
530605157502952.3
data_[Ca12Ti8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [19.4756] _cell_length_b [5.4630] _cell_length_c [5.5373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ca3Ti2O7] _chemical_formula_sum '[Ca12 Ti8 O28]' _cell_volume [589.1449] _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 8 0.1877 0.2585 0.9560 1 Ca Ca1 4 0.0000 0.2536 0.0388 1 Ti Ti2 8 0.1000 0.2512 0.4885 1 O O3 8 0.0838 0.4611 0.7970 1 O O4 8 0.1134 0.0416 0.2151 1 O O5 8 0.1978 0.3182 0.5261 1 O O6 4 0.0000 0.1757 0.4873 1 ]
2.5247946457581705
Ricci_MP
Ca3Ti2O7
14.7331
14.7586
14.7487
14.7248
mp-4163
1
1040307618815632.4
1549300011637325.0
1883251555210266.8
2209147638375575.2
data_[Ca12Ti8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [19.4756] _cell_length_b [5.4630] _cell_length_c [5.5373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ca3Ti2O7] _chemical_formula_sum '[Ca12 Ti8 O28]' _cell_volume [589.1449] _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 8 0.1877 0.2585 0.9560 1 Ca Ca1 4 0.0000 0.2536 0.0388 1 Ti Ti2 8 0.1000 0.2512 0.4885 1 O O3 8 0.0838 0.4611 0.7970 1 O O4 8 0.1134 0.0416 0.2151 1 O O5 8 0.1978 0.3182 0.5261 1 O O6 4 0.0000 0.1757 0.4873 1 ]
2.5247946457581705
Ricci_MP
Ca3Ti2O7
15.0172
15.1901
15.2749
15.3442
mp-4164
0
16836236659064.057
5224171833914.079
25743908197479.31
72222206516692.39
data_[Nd8Co56B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.6050] _cell_length_b [8.6050] _cell_length_c [11.8315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Nd2Co14B] _chemical_formula_sum '[Nd8 Co56 B4]' _cell_volume [876.0732] _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 0.1454 0.8546 0.0000 1 Nd Nd1 4 0.2243 0.7757 0.5000 1 Co Co2 16 0.0360 0.3605 0.1789 1 Co Co3 16 0.0695 0.2754 0.3726 1 Co Co4 8 0.0987 0.0987 0.2062 1 Co Co5 8 0.1821 0.8179 0.2528 1 Co Co6 4 0.0000 0.0000 0.3835 1 Co Co7 4 0.0000 0.5000 0.0000 1 B B8 4 0.1217 0.1217 0.5000 1 ]
0.0
Ricci_MP
Nd2Co14B
13.2262
12.718
13.4107
13.8587
mp-4164
1
16509078743255.338
5227865453574.974
26082327723262.0
72846741828003.61
data_[Nd8Co56B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.6050] _cell_length_b [8.6050] _cell_length_c [11.8315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Nd2Co14B] _chemical_formula_sum '[Nd8 Co56 B4]' _cell_volume [876.0732] _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 0.1454 0.8546 0.0000 1 Nd Nd1 4 0.2243 0.7757 0.5000 1 Co Co2 16 0.0360 0.3605 0.1789 1 Co Co3 16 0.0695 0.2754 0.3726 1 Co Co4 8 0.0987 0.0987 0.2062 1 Co Co5 8 0.1821 0.8179 0.2528 1 Co Co6 4 0.0000 0.0000 0.3835 1 Co Co7 4 0.0000 0.5000 0.0000 1 B B8 4 0.1217 0.1217 0.5000 1 ]
0.0
Ricci_MP
Nd2Co14B
13.2177
12.7183
13.4163
13.8624
mp-4165
0
1324612052770881.2
2058272622390284.0
2405210222368045.0
2552376095509290.0
data_[Ta4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.0111] _cell_length_b [5.0690] _cell_length_c [5.2287] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7059] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TaNO] _chemical_formula_sum '[Ta4 N4 O4]' _cell_volume [130.9159] _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 [ Ta Ta0 4 0.2936 0.5457 0.7162 1 N N1 4 0.4437 0.2441 0.4792 1 O O2 4 0.0622 0.6746 0.3473 1 ]
1.92920548152242
Ricci_MP
TaNO
15.1221
15.3135
15.3812
15.4069
mp-4165
1
375338426001846.2
812491124407451.0
1266638266160015.2
1815745165028628.0
data_[Ta4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.0111] _cell_length_b [5.0690] _cell_length_c [5.2287] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7059] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TaNO] _chemical_formula_sum '[Ta4 N4 O4]' _cell_volume [130.9159] _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 [ Ta Ta0 4 0.2936 0.5457 0.7162 1 N N1 4 0.4437 0.2441 0.4792 1 O O2 4 0.0622 0.6746 0.3473 1 ]
1.92920548152242
Ricci_MP
TaNO
14.5744
14.9098
15.1027
15.2591
mp-4169
0
3730201120458.543
17463792707031.744
27990735793486.23
46834675668847.47
data_[U4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.0142] _cell_length_b [7.0142] _cell_length_c [6.3065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [USiO4] _chemical_formula_sum '[U4 Si4 O16]' _cell_volume [310.2697] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1804 0.8323 1 ]
0.0
Ricci_MP
USiO4
12.5717
13.2421
13.447
13.6706
mp-4169
1
4550728531095.24
18814237029028.83
28319060777926.395
46260100862934.71
data_[U4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.0142] _cell_length_b [7.0142] _cell_length_c [6.3065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [USiO4] _chemical_formula_sum '[U4 Si4 O16]' _cell_volume [310.2697] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1804 0.8323 1 ]
0.0
Ricci_MP
USiO4
12.6581
13.2745
13.4521
13.6652
mp-4170
0
1867281747875836.0
2310655563538042.0
2605592839542495.5
2914051863716135.5
data_[Na1Ta1O3] 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 [Pm-3m] _cell_length_a [3.9831] _cell_length_b [3.9831] _cell_length_c [3.9831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaTaO3] _chemical_formula_sum '[Na1 Ta1 O3]' _cell_volume [63.1923] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
2.26029999463897
Ricci_MP
NaTaO3
15.2712
15.3637
15.4159
15.4645
mp-4170
1
2845287991342942.5
4553767242471956.0
5699375568349293.0
6853968949247424.0
data_[Na1Ta1O3] 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 [Pm-3m] _cell_length_a [3.9831] _cell_length_b [3.9831] _cell_length_c [3.9831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaTaO3] _chemical_formula_sum '[Na1 Ta1 O3]' _cell_volume [63.1923] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
2.26029999463897
Ricci_MP
NaTaO3
15.4541
15.6584
15.7558
15.8359
mp-4171
0
88437526302527.1
267605573177055.84
551748461171343.8
1095270014840214.0
data_[Dy4Si8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9924] _cell_length_b [16.4599] _cell_length_c [3.9556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DySi2Ni] _chemical_formula_sum '[Dy4 Si8 Ni4]' _cell_volume [259.9439] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1058 0.2500 1 Si Si1 4 0.0000 0.2506 0.7500 1 Si Si2 4 0.0000 0.4600 0.2500 1 Ni Ni3 4 0.0000 0.3227 0.2500 1 ]
0.0
Ricci_MP
DySi2Ni
13.9466
14.4275
14.7417
15.0395
mp-4171
1
81519566917778.25
255690331957676.47
537660760284122.9
1084641199471362.0
data_[Dy4Si8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9924] _cell_length_b [16.4599] _cell_length_c [3.9556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DySi2Ni] _chemical_formula_sum '[Dy4 Si8 Ni4]' _cell_volume [259.9439] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1058 0.2500 1 Si Si1 4 0.0000 0.2506 0.7500 1 Si Si2 4 0.0000 0.4600 0.2500 1 Ni Ni3 4 0.0000 0.3227 0.2500 1 ]
0.0
Ricci_MP
DySi2Ni
13.9113
14.4077
14.7305
15.0353
mp-4172
0
975494028578866.4
998498295539731.4
909624465808331.4
776581356570333.1
data_[Na20Ge4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1045] _cell_length_b [7.4015] _cell_length_c [15.4710] _cell_angle_alpha [90.0000] _cell_angle_beta [121.3681] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na5GeP3] _chemical_formula_sum '[Na20 Ge4 P12]' _cell_volume [792.3895] _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 0.0860 0.5187 0.9131 1 Na Na1 4 0.1590 0.6628 0.5814 1 Na Na2 4 0.1671 0.1488 0.2419 1 Na Na3 4 0.2482 0.0338 0.9157 1 Na Na4 4 0.4363 0.5067 0.2579 1 Ge Ge5 4 0.4851 0.6424 0.9138 1 P P6 4 0.1877 0.7362 0.7734 1 P P7 4 0.2378 0.2374 0.0809 1 P P8 4 0.4781 0.6864 0.0666 1 ]
1.05159753496163
Ricci_MP
Na5GeP3
14.9892
14.9993
14.9589
14.8902
mp-4172
1
1401801601850650.2
1850289336150050.0
2023188314626528.8
2056757566152864.8
data_[Na20Ge4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1045] _cell_length_b [7.4015] _cell_length_c [15.4710] _cell_angle_alpha [90.0000] _cell_angle_beta [121.3681] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na5GeP3] _chemical_formula_sum '[Na20 Ge4 P12]' _cell_volume [792.3895] _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 0.0860 0.5187 0.9131 1 Na Na1 4 0.1590 0.6628 0.5814 1 Na Na2 4 0.1671 0.1488 0.2419 1 Na Na3 4 0.2482 0.0338 0.9157 1 Na Na4 4 0.4363 0.5067 0.2579 1 Ge Ge5 4 0.4851 0.6424 0.9138 1 P P6 4 0.1877 0.7362 0.7734 1 P P7 4 0.2378 0.2374 0.0809 1 P P8 4 0.4781 0.6864 0.0666 1 ]
1.05159753496163
Ricci_MP
Na5GeP3
15.1467
15.2672
15.306
15.3132
mp-4174
0
1457891089103755.5
2588545526194071.5
3292047240610952.5
2503053173737926.0
data_[Ho4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3305] _cell_length_b [6.3305] _cell_length_c [6.3305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoNiSb] _chemical_formula_sum '[Ho4 Ni4 Sb4]' _cell_volume [253.6931] _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 [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
0.29370607169291
Ricci_MP
HoNiSb
15.1637
15.4131
15.5175
15.3985
mp-4174
1
2056064328412816.0
3203661121897261.0
3556454819500500.0
1977549553000000.0
data_[Ho4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3305] _cell_length_b [6.3305] _cell_length_c [6.3305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoNiSb] _chemical_formula_sum '[Ho4 Ni4 Sb4]' _cell_volume [253.6931] _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 [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
0.29370607169291
Ricci_MP
HoNiSb
15.313
15.5056
15.551
15.2961
mp-4175
0
1495572538328544.2
2874677778384464.5
4009651086627628.0
5320387189201902.0
data_[Zn4Sn4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7066] _cell_length_b [5.7066] _cell_length_c [11.4380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnSnP2] _chemical_formula_sum '[Zn4 Sn4 P8]' _cell_volume [372.4788] _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 [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 P P2 8 0.2284 0.2500 0.1250 1 ]
0.7020945206637901
Ricci_MP
ZnSnP2
15.1748
15.4586
15.6031
15.7259
mp-4175
1
782724119597222.6
1714994555265460.8
2838967693682751.5
4585042337036669.0
data_[Zn4Sn4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7066] _cell_length_b [5.7066] _cell_length_c [11.4380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnSnP2] _chemical_formula_sum '[Zn4 Sn4 P8]' _cell_volume [372.4788] _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 [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 P P2 8 0.2284 0.2500 0.1250 1 ]
0.7020945206637901
Ricci_MP
ZnSnP2
14.8936
15.2343
15.4532
15.6613