Datasets:
c-bone
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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-3556
0
1517675318651792.8
2102978886107446.0
2444945489935813.0
2756887681449436.0
data_[Tm2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7419] _cell_length_b [3.7419] _cell_length_c [6.5292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tm2SO2] _chemical_formula_sum '[Tm2 S1 O2]' _cell_volume [79.1716] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.3333 0.6667 0.2833 1 S S1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.6295 1 ]
3.09850585737048
Ricci_MP
Tm2SO2
15.1812
15.3228
15.3883
15.4404
mp-3556
1
897398953856038.9
1706901758207866.8
2405050815435381.0
3219179869887293.0
data_[Tm2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7419] _cell_length_b [3.7419] _cell_length_c [6.5292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tm2SO2] _chemical_formula_sum '[Tm2 S1 O2]' _cell_volume [79.1716] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.3333 0.6667 0.2833 1 S S1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.6295 1 ]
3.09850585737048
Ricci_MP
Tm2SO2
14.953
15.2322
15.3811
15.5077
mp-3563
0
718535030882364.0
832844341022382.4
866751635479566.1
865839530873649.9
data_[Ba5Nb4O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8887] _cell_length_b [5.8887] _cell_length_c [12.0027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba5Nb4O15] _chemical_formula_sum '[Ba5 Nb4 O15]' _cell_volume [360.4560] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.4291 1 Ba Ba1 2 0.3333 0.6667 0.7917 1 Ba Ba2 1 0.0000 0.0000 0.0000 1 Nb Nb3 2 0.0000 0.0000 0.3166 1 Nb Nb4 2 0.3333 0.6667 0.1049 1 O O5 6 0.1638 0.3275 0.6127 1 O O6 6 0.1693 0.3386 0.1918 1 O O7 3 0.0000 0.5000 0.0000 1 ]
2.5990953293879
Ricci_MP
Ba5Nb4O15
14.8564
14.9206
14.9379
14.9374
mp-3563
1
661260917330151.0
1433513667886167.0
1873178836555231.2
2150506776199450.5
data_[Ba5Nb4O15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8887] _cell_length_b [5.8887] _cell_length_c [12.0027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba5Nb4O15] _chemical_formula_sum '[Ba5 Nb4 O15]' _cell_volume [360.4560] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.4291 1 Ba Ba1 2 0.3333 0.6667 0.7917 1 Ba Ba2 1 0.0000 0.0000 0.0000 1 Nb Nb3 2 0.0000 0.0000 0.3166 1 Nb Nb4 2 0.3333 0.6667 0.1049 1 O O5 6 0.1638 0.3275 0.6127 1 O O6 6 0.1693 0.3386 0.1918 1 O O7 3 0.0000 0.5000 0.0000 1 ]
2.5990953293879
Ricci_MP
Ba5Nb4O15
14.8204
15.1564
15.2726
15.3325
mp-3564
0
972014779026851.6
1026572083596359.6
1001730364962985.4
925696161733826.6
data_[Ba12Sc24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9267] _cell_length_b [5.8773] _cell_length_c [20.7401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0363] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaSc2O4] _chemical_formula_sum '[Ba12 Sc24 O48]' _cell_volume [1210.0273] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1656 0.1078 0.6376 1 Ba Ba1 4 0.0000 0.3926 0.2500 1 Sc Sc2 8 0.0018 0.3852 0.4294 1 Sc Sc3 8 0.1630 0.1212 0.9473 1 Sc Sc4 8 0.1685 0.1082 0.8047 1 O O5 8 0.0677 0.3381 0.8764 1 O O6 8 0.1071 0.1430 0.3811 1 O O7 8 0.1524 0.4450 0.9967 1 O O8 8 0.1698 0.3524 0.1246 1 O O9 8 0.2364 0.3667 0.7485 1 O O10 4 0.0000 0.0000 0.0000 1 O O11 4 0.0000 0.0732 0.7500 1 ]
3.871894203747471
Ricci_MP
BaSc2O4
14.9877
15.0114
15.0008
14.9665
mp-3564
1
679495608877027.0
762388762389103.1
763955621729748.1
736551721208124.8
data_[Ba12Sc24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9267] _cell_length_b [5.8773] _cell_length_c [20.7401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0363] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaSc2O4] _chemical_formula_sum '[Ba12 Sc24 O48]' _cell_volume [1210.0273] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1656 0.1078 0.6376 1 Ba Ba1 4 0.0000 0.3926 0.2500 1 Sc Sc2 8 0.0018 0.3852 0.4294 1 Sc Sc3 8 0.1630 0.1212 0.9473 1 Sc Sc4 8 0.1685 0.1082 0.8047 1 O O5 8 0.0677 0.3381 0.8764 1 O O6 8 0.1071 0.1430 0.3811 1 O O7 8 0.1524 0.4450 0.9967 1 O O8 8 0.1698 0.3524 0.1246 1 O O9 8 0.2364 0.3667 0.7485 1 O O10 4 0.0000 0.0000 0.0000 1 O O11 4 0.0000 0.0732 0.7500 1 ]
3.871894203747471
Ricci_MP
BaSc2O4
14.8322
14.8822
14.8831
14.8672
mp-3567
0
636473449428761.5
1053293755890823.0
1564523647275278.8
1764481672093976.8
data_[Na3V3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7803] _cell_length_b [3.7803] _cell_length_c [20.5962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaVSe2] _chemical_formula_sum '[Na3 V3 Se6]' _cell_volume [254.9044] _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 [ Na Na0 3 -0.0000 -0.0000 0.5000 1 V V1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.2652 1 ]
0.0
Ricci_MP
NaVSe2
14.8038
15.0225
15.1944
15.2466
mp-3567
1
576494854040687.9
1001714303172408.6
1529261475681933.0
1764755167224579.2
data_[Na3V3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7803] _cell_length_b [3.7803] _cell_length_c [20.5962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaVSe2] _chemical_formula_sum '[Na3 V3 Se6]' _cell_volume [254.9044] _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 [ Na Na0 3 -0.0000 -0.0000 0.5000 1 V V1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.2652 1 ]
0.0
Ricci_MP
NaVSe2
14.7608
15.0007
15.1845
15.2467
mp-3570
0
35602446174516.125
324122277433321.5
903882537861535.6
1876218250235543.2
data_[Nd2P2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2435] _cell_length_b [4.2435] _cell_length_c [7.8627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NdPPd] _chemical_formula_sum '[Nd2 P2 Pd2]' _cell_volume [122.6162] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 P P1 2 0.3333 0.6667 0.7500 1 Pd Pd2 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
NdPPd
13.5515
14.5107
14.9561
15.2733
mp-3570
1
46116179319339.61
415065211864749.2
1087809544291982.0
2139770636995635.2
data_[Nd2P2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2435] _cell_length_b [4.2435] _cell_length_c [7.8627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NdPPd] _chemical_formula_sum '[Nd2 P2 Pd2]' _cell_volume [122.6162] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 P P1 2 0.3333 0.6667 0.7500 1 Pd Pd2 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
NdPPd
13.6639
14.6181
15.0366
15.3304
mp-3574
0
849460757459.5396
14193478351870.506
30200961031745.72
46679808954483.07
data_[Mn4Al4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9216] _cell_length_b [5.9216] _cell_length_c [5.9216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnAlCu2] _chemical_formula_sum '[Mn4 Al4 Cu8]' _cell_volume [207.6427] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
MnAlCu2
11.9291
13.1521
13.48
13.6691
mp-3574
1
294267840120.82745
13324349833453.484
30227618499170.52
46769659417164.11
data_[Mn4Al4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9216] _cell_length_b [5.9216] _cell_length_c [5.9216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnAlCu2] _chemical_formula_sum '[Mn4 Al4 Cu8]' _cell_volume [207.6427] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
MnAlCu2
11.4687
13.1246
13.4804
13.67
mp-3579
0
386878426352013.6
877746654990984.0
1158849250982822.5
1575831164913233.8
data_[U4Ge4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9593] _cell_length_b [3.9593] _cell_length_c [16.5500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [UGeSe] _chemical_formula_sum '[U4 Ge4 Se4]' _cell_volume [259.4387] _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 0.1365 1 Ge Ge1 4 0.0000 0.5000 0.0000 1 Se Se2 4 0.0000 0.0000 0.3175 1 ]
0.0
Ricci_MP
UGeSe
14.5876
14.9434
15.064
15.1975
mp-3579
1
386417125861604.7
872380189344368.0
1149004988457201.2
1562060434870414.0
data_[U4Ge4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9593] _cell_length_b [3.9593] _cell_length_c [16.5500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [UGeSe] _chemical_formula_sum '[U4 Ge4 Se4]' _cell_volume [259.4387] _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 0.1365 1 Ge Ge1 4 0.0000 0.5000 0.0000 1 Se Se2 4 0.0000 0.0000 0.3175 1 ]
0.0
Ricci_MP
UGeSe
14.5871
14.9407
15.0603
15.1937
mp-3581
0
156933627292601.84
189448338175367.03
159285694958831.5
177407778462471.7
data_[Ta8Mn2S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.6873] _cell_length_b [6.6873] _cell_length_c [12.4973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ta4MnS8] _chemical_formula_sum '[Ta8 Mn2 S16]' _cell_volume [483.9966] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 6 0.0118 0.5059 0.2500 1 Ta Ta1 2 0.0000 0.0000 0.2500 1 Mn Mn2 2 0.0000 0.0000 0.0000 1 S S3 12 0.1684 0.3368 0.6255 1 S S4 4 0.3333 0.6667 0.1215 1 ]
0.0
Ricci_MP
Ta4MnS8
14.1957
14.2775
14.2022
14.249
mp-3581
1
120177947694433.31
150422338590973.3
132105146385494.56
171702250982599.8
data_[Ta8Mn2S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.6873] _cell_length_b [6.6873] _cell_length_c [12.4973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ta4MnS8] _chemical_formula_sum '[Ta8 Mn2 S16]' _cell_volume [483.9966] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 6 0.0118 0.5059 0.2500 1 Ta Ta1 2 0.0000 0.0000 0.2500 1 Mn Mn2 2 0.0000 0.0000 0.0000 1 S S3 12 0.1684 0.3368 0.6255 1 S S4 4 0.3333 0.6667 0.1215 1 ]
0.0
Ricci_MP
Ta4MnS8
14.0798
14.1773
14.1209
14.2348
mp-3582
0
1821166391220847.2
3148723651171326.0
4121163521515544.0
4953625743244575.0
data_[Mg16B32C32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [10.9259] _cell_length_b [9.4671] _cell_length_c [7.4619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Mg(BC)2] _chemical_formula_sum '[Mg16 B32 C32]' _cell_volume [771.8339] _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 [ Mg Mg0 8 0.0000 0.2210 0.4898 1 Mg Mg1 8 0.1524 0.5000 0.5000 1 B B2 16 0.1276 0.1595 0.7453 1 B B3 8 0.0000 0.0882 0.2245 1 B B4 8 0.2500 0.0938 0.2500 1 C C5 16 0.1246 0.1744 0.2248 1 C C6 8 0.0000 0.0796 0.7693 1 C C7 8 0.2500 0.0736 0.7500 1 ]
1.04529809959804
Ricci_MP
Mg(BC)2
15.2603
15.4981
15.615
15.6949
mp-3582
1
1604620722607897.2
2971965733389582.5
3906031974113117.5
4745607364407109.0
data_[Mg16B32C32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [10.9259] _cell_length_b [9.4671] _cell_length_c [7.4619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Mg(BC)2] _chemical_formula_sum '[Mg16 B32 C32]' _cell_volume [771.8339] _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 [ Mg Mg0 8 0.0000 0.2210 0.4898 1 Mg Mg1 8 0.1524 0.5000 0.5000 1 B B2 16 0.1276 0.1595 0.7453 1 B B3 8 0.0000 0.0882 0.2245 1 B B4 8 0.2500 0.0938 0.2500 1 C C5 16 0.1246 0.1744 0.2248 1 C C6 8 0.0000 0.0796 0.7693 1 C C7 8 0.2500 0.0736 0.7500 1 ]
1.04529809959804
Ricci_MP
Mg(BC)2
15.2054
15.473
15.5917
15.6763
mp-3584
0
563080763507969.0
588257038322354.1
544847740676710.3
475683408048935.1
data_[Nd4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4537] _cell_length_b [7.0425] _cell_length_c [8.2012] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8328] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NdPO4] _chemical_formula_sum '[Nd4 P4 O16]' _cell_volume [302.1955] _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 0.1873 0.1566 0.2844 1 P P1 4 0.3084 0.6607 0.1974 1 O O2 4 0.1173 0.6687 0.6184 1 O O3 4 0.1878 0.5042 0.2504 1 O O4 4 0.3387 0.6013 0.0300 1 O O5 4 0.4152 0.2105 0.1247 1 ]
5.67709740901987
Ricci_MP
NdPO4
14.7506
14.7696
14.7363
14.6773
mp-3584
1
849363979610925.6
1224164030986137.2
1274686458561911.8
1176791406248170.0
data_[Nd4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4537] _cell_length_b [7.0425] _cell_length_c [8.2012] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8328] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NdPO4] _chemical_formula_sum '[Nd4 P4 O16]' _cell_volume [302.1955] _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 0.1873 0.1566 0.2844 1 P P1 4 0.3084 0.6607 0.1974 1 O O2 4 0.1173 0.6687 0.6184 1 O O3 4 0.1878 0.5042 0.2504 1 O O4 4 0.3387 0.6013 0.0300 1 O O5 4 0.4152 0.2105 0.1247 1 ]
5.67709740901987
Ricci_MP
NdPO4
14.9291
15.0878
15.1054
15.0707
mp-3589
0
1039673029912619.4
886612177012292.1
770130508958869.1
650442370477624.1
data_[B2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.4420] _cell_length_b [4.4420] _cell_length_c [6.7098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [BPO4] _chemical_formula_sum '[B2 P2 O8]' _cell_volume [132.3939] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.0000 0.5000 0.7500 1 P P1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1305 0.7416 0.8731 1 ]
7.256500551021991
Ricci_MP
BPO4
15.0169
14.9477
14.8866
14.8132
mp-3589
1
284006216311493.1
666015222876188.1
1075026162069387.6
1653667369918177.0
data_[B2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.4420] _cell_length_b [4.4420] _cell_length_c [6.7098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [BPO4] _chemical_formula_sum '[B2 P2 O8]' _cell_volume [132.3939] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.0000 0.5000 0.7500 1 P P1 2 0.0000 0.0000 0.0000 1 O O2 8 0.1305 0.7416 0.8731 1 ]
7.256500551021991
Ricci_MP
BPO4
14.4533
14.8235
15.0314
15.2184
mp-3592
0
597936102942978.4
618784319315380.9
612947136269334.6
620207690541088.4
data_[K8Au8S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.9685] _cell_length_b [11.0258] _cell_length_c [15.7463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [KAuS5] _chemical_formula_sum '[K8 Au8 S40]' _cell_volume [1557.0714] _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 [ K K0 4 0.0000 0.0000 0.2500 1 K K1 4 0.0000 0.5000 0.0000 1 Au Au2 8 0.0000 0.3631 0.2500 1 S S3 16 0.1926 0.3621 0.3495 1 S S4 16 0.2051 0.1839 0.3928 1 S S5 8 0.0728 0.1628 0.5000 1 ]
1.75090288877977
Ricci_MP
KAuS5
14.7767
14.7915
14.7874
14.7925
mp-3592
1
836849445286541.9
1259095411165344.2
1444523728584979.2
1503227900934666.0
data_[K8Au8S40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.9685] _cell_length_b [11.0258] _cell_length_c [15.7463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [KAuS5] _chemical_formula_sum '[K8 Au8 S40]' _cell_volume [1557.0714] _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 [ K K0 4 0.0000 0.0000 0.2500 1 K K1 4 0.0000 0.5000 0.0000 1 Au Au2 8 0.0000 0.3631 0.2500 1 S S3 16 0.1926 0.3621 0.3495 1 S S4 16 0.2051 0.1839 0.3928 1 S S5 8 0.0728 0.1628 0.5000 1 ]
1.75090288877977
Ricci_MP
KAuS5
14.9226
15.1001
15.1597
15.177
mp-3593
0
579552307140707.0
404609684641139.75
312344058953426.06
244141036881897.0
data_[Ta16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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 [10.7285] _cell_length_b [10.7285] _cell_length_c [10.7285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ta2Sn2O7] _chemical_formula_sum '[Ta16 Sn16 O56]' _cell_volume [1234.8663] _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 [ Ta Ta0 16 0.1250 0.1250 0.1250 1 Sn Sn1 16 0.1250 0.1250 0.6250 1 O O2 48 0.0000 0.0000 0.1870 1 O O3 8 0.0000 0.0000 0.5000 1 ]
1.4920954168873102
Ricci_MP
Ta2Sn2O7
14.7631
14.607
14.4946
14.3876
mp-3593
1
964708444431688.0
1579386216944848.8
1661925261194743.8
1550264384096561.2
data_[Ta16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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 [10.7285] _cell_length_b [10.7285] _cell_length_c [10.7285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ta2Sn2O7] _chemical_formula_sum '[Ta16 Sn16 O56]' _cell_volume [1234.8663] _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 [ Ta Ta0 16 0.1250 0.1250 0.1250 1 Sn Sn1 16 0.1250 0.1250 0.6250 1 O O2 48 0.0000 0.0000 0.1870 1 O O3 8 0.0000 0.0000 0.5000 1 ]
1.4920954168873102
Ricci_MP
Ta2Sn2O7
14.9844
15.1985
15.2206
15.1904
mp-3594
0
594372555507210.4
762674710874572.5
806804229775951.9
769568683088116.9
data_[Gd12Ga4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.0557] _cell_length_b [11.3565] _cell_length_c [5.5186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Gd3GaO6] _chemical_formula_sum '[Gd12 Ga4 O24]' _cell_volume [567.5443] _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 [ Gd Gd0 8 0.1935 0.1057 0.0322 1 Gd Gd1 4 0.0000 0.3971 0.0775 1 Ga Ga2 4 0.0000 0.1925 0.4997 1 O O3 8 0.1566 0.2630 0.3254 1 O O4 8 0.1599 0.4848 0.8032 1 O O5 4 0.0000 0.0402 0.3621 1 O O6 4 0.0000 0.2150 0.8334 1 ]
2.96820414575687
Ricci_MP
Gd3GaO6
14.7741
14.8823
14.9068
14.8862
mp-3594
1
81840857814445.08
59739620117031.01
41778948897621.51
28728917131396.8
data_[Gd12Ga4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.0557] _cell_length_b [11.3565] _cell_length_c [5.5186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Gd3GaO6] _chemical_formula_sum '[Gd12 Ga4 O24]' _cell_volume [567.5443] _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 [ Gd Gd0 8 0.1935 0.1057 0.0322 1 Gd Gd1 4 0.0000 0.3971 0.0775 1 Ga Ga2 4 0.0000 0.1925 0.4997 1 O O3 8 0.1566 0.2630 0.3254 1 O O4 8 0.1599 0.4848 0.8032 1 O O5 4 0.0000 0.0402 0.3621 1 O O6 4 0.0000 0.2150 0.8334 1 ]
2.96820414575687
Ricci_MP
Gd3GaO6
13.913
13.7763
13.621
13.4583
mp-3595
0
1129436588671786.8
2394058681140362.5
3576171862003822.0
4889910533544269.0
data_[Zn4Si4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6793] _cell_length_b [5.6793] _cell_length_c [11.0600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnSiAs2] _chemical_formula_sum '[Zn4 Si4 As8]' _cell_volume [356.7363] _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 Si Si1 4 0.0000 0.0000 0.5000 1 As As2 8 0.2369 0.2500 0.6250 1 ]
0.8891047562416401
Ricci_MP
ZnSiAs2
15.0529
15.3791
15.5534
15.6893
mp-3595
1
1383702267419118.8
3138850426206856.0
5008064619289072.0
7387400009753288.0
data_[Zn4Si4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6793] _cell_length_b [5.6793] _cell_length_c [11.0600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnSiAs2] _chemical_formula_sum '[Zn4 Si4 As8]' _cell_volume [356.7363] _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 Si Si1 4 0.0000 0.0000 0.5000 1 As As2 8 0.2369 0.2500 0.6250 1 ]
0.8891047562416401
Ricci_MP
ZnSiAs2
15.141
15.4968
15.6997
15.8685
mp-3597
0
8728363477460.645
66729489827737.086
126706614737325.44
153639243295063.62
data_[Ba4Ru4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.8165] _cell_length_b [5.8165] _cell_length_c [9.6249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaRuO3] _chemical_formula_sum '[Ba4 Ru4 O12]' _cell_volume [281.9990] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Ba Ba1 2 0.3333 0.6667 0.2500 1 Ru Ru2 4 0.3333 0.6667 0.8831 1 O O3 6 0.0000 0.5000 0.0000 1 O O4 6 0.1781 0.8219 0.7500 1 ]
0.0
Ricci_MP
BaRuO3
12.9409
13.8243
14.1028
14.1865
mp-3597
1
6419289273623.044
63785397839671.38
122137168204471.7
150433385220826.62
data_[Ba4Ru4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.8165] _cell_length_b [5.8165] _cell_length_c [9.6249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaRuO3] _chemical_formula_sum '[Ba4 Ru4 O12]' _cell_volume [281.9990] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Ba Ba1 2 0.3333 0.6667 0.2500 1 Ru Ru2 4 0.3333 0.6667 0.8831 1 O O3 6 0.0000 0.5000 0.0000 1 O O4 6 0.1781 0.8219 0.7500 1 ]
0.0
Ricci_MP
BaRuO3
12.8075
13.8047
14.0868
14.1773
mp-3598
0
405677496983663.25
553568979756389.44
687294255062004.4
893105353207300.9
data_[Ba6Ru6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.7985] _cell_length_b [5.7985] _cell_length_c [14.2529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaRuO3] _chemical_formula_sum '[Ba6 Ru6 O18]' _cell_volume [415.0193] _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 [ Ba Ba0 4 0.3333 0.6667 0.4119 1 Ba Ba1 2 0.0000 0.0000 0.2500 1 Ru Ru2 4 0.3333 0.6667 0.8394 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 O O4 12 0.1648 0.3297 0.5803 1 O O5 6 0.0216 0.5108 0.7500 1 ]
0.0
Ricci_MP
BaRuO3
14.6082
14.7432
14.8371
14.9509
mp-3598
1
418296834533635.25
565453579011052.2
693642368060539.6
889430787015837.9
data_[Ba6Ru6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.7985] _cell_length_b [5.7985] _cell_length_c [14.2529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaRuO3] _chemical_formula_sum '[Ba6 Ru6 O18]' _cell_volume [415.0193] _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 [ Ba Ba0 4 0.3333 0.6667 0.4119 1 Ba Ba1 2 0.0000 0.0000 0.2500 1 Ru Ru2 4 0.3333 0.6667 0.8394 1 Ru Ru3 2 0.0000 0.0000 0.0000 1 O O4 12 0.1648 0.3297 0.5803 1 O O5 6 0.0216 0.5108 0.7500 1 ]
0.0
Ricci_MP
BaRuO3
14.6215
14.7524
14.8411
14.9491
mp-3601
0
201951522262500.4
272260719874376.72
408287284426317.5
758415317482168.0
data_[Ba4U4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4929] _cell_length_b [10.3960] _cell_length_c [7.2620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaUS3] _chemical_formula_sum '[Ba4 U4 S12]' _cell_volume [565.6808] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0565 0.2500 0.9851 1 U U1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2073 0.5438 0.2066 1 S S3 4 0.0206 0.7500 0.5823 1 ]
0.0
Ricci_MP
BaUS3
14.3052
14.435
14.611
14.8799
mp-3601
1
188616764581273.0
252724608675887.38
389685792383591.1
746245474935969.4
data_[Ba4U4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4929] _cell_length_b [10.3960] _cell_length_c [7.2620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaUS3] _chemical_formula_sum '[Ba4 U4 S12]' _cell_volume [565.6808] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0565 0.2500 0.9851 1 U U1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2073 0.5438 0.2066 1 S S3 4 0.0206 0.7500 0.5823 1 ]
0.0
Ricci_MP
BaUS3
14.2756
14.4026
14.5907
14.8729
mp-3603
0
869155167505455.6
1379357901266712.5
1571177066577213.2
1555041320677479.2
data_[Ce6B4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5135] _cell_length_b [6.2189] _cell_length_c [10.5638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce3(BN2)2] _chemical_formula_sum '[Ce6 B4 N8]' _cell_volume [230.8191] _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 4 0.0000 0.5000 0.1970 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.1427 0.5000 1 N N3 8 0.0000 0.2616 0.3779 1 ]
0.0
Ricci_MP
Ce3(BN2)2
14.9391
15.1397
15.1962
15.1917
mp-3603
1
805022623969794.5
1354216133089126.5
1572044346648218.2
1568162391063658.2
data_[Ce6B4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5135] _cell_length_b [6.2189] _cell_length_c [10.5638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce3(BN2)2] _chemical_formula_sum '[Ce6 B4 N8]' _cell_volume [230.8191] _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 4 0.0000 0.5000 0.1970 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.1427 0.5000 1 N N3 8 0.0000 0.2616 0.3779 1 ]
0.0
Ricci_MP
Ce3(BN2)2
14.9058
15.1317
15.1965
15.1954
mp-3606
0
871796980916995.4
1226626249109300.8
1243699630070367.8
764334776324176.4
data_[Mn4Si4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.3217] _cell_length_b [6.5315] _cell_length_c [5.1227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [MnSiN2] _chemical_formula_sum '[Mn4 Si4 N8]' _cell_volume [178.0577] _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 0.0804 0.6239 0.0015 1 Si Si1 4 0.0681 0.1253 0.0066 1 N N2 4 0.0481 0.0924 0.3473 1 N N3 4 0.1136 0.6589 0.4185 1 ]
0.52919338761735
Ricci_MP
MnSiN2
14.9404
15.0887
15.0947
14.8833
mp-3606
1
506738304745074.2
791481675437253.4
934008425657590.0
707198786617322.8
data_[Mn4Si4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.3217] _cell_length_b [6.5315] _cell_length_c [5.1227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [MnSiN2] _chemical_formula_sum '[Mn4 Si4 N8]' _cell_volume [178.0577] _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 0.0804 0.6239 0.0015 1 Si Si1 4 0.0681 0.1253 0.0066 1 N N2 4 0.0481 0.0924 0.3473 1 N N3 4 0.1136 0.6589 0.4185 1 ]
0.52919338761735
Ricci_MP
MnSiN2
14.7048
14.8984
14.9704
14.8495
mp-3608
0
130353449307612.44
194677783289176.0
214064521997778.84
192706078925537.88
data_[Lu3Ag3Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3243] _cell_length_b [7.3243] _cell_length_c [4.4623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [LuAgSn] _chemical_formula_sum '[Lu3 Ag3 Sn3]' _cell_volume [207.3102] _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 [ Lu Lu0 3 0.0000 0.4321 0.0000 1 Ag Ag1 3 0.0000 0.7533 0.5000 1 Sn Sn2 2 0.3333 0.6667 0.5000 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
LuAgSn
14.1151
14.2893
14.3305
14.2849
mp-3608
1
96404780651416.5
195693573605739.12
223023848498650.1
175380740917879.53
data_[Lu3Ag3Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.3243] _cell_length_b [7.3243] _cell_length_c [4.4623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [LuAgSn] _chemical_formula_sum '[Lu3 Ag3 Sn3]' _cell_volume [207.3102] _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 [ Lu Lu0 3 0.0000 0.4321 0.0000 1 Ag Ag1 3 0.0000 0.7533 0.5000 1 Sn Sn2 2 0.3333 0.6667 0.5000 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
LuAgSn
13.9841
14.2916
14.3484
14.244
mp-3611
0
2250224918376992.0
2549687358245277.0
2452261754464645.0
2168485335892744.0
data_[Dy16Hf16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5056] _cell_length_b [10.5056] _cell_length_c [10.5056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Dy2Hf2O7] _chemical_formula_sum '[Dy16 Hf16 O56]' _cell_volume [1159.4789] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 16 0.1250 0.1250 0.6250 1 Hf Hf1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2130 1 O O3 8 0.0000 0.0000 0.5000 1 ]
3.23269879687607
Ricci_MP
Dy2Hf2O7
15.3522
15.4065
15.3896
15.3362
mp-3611
1
281298921830992.9
636720118250832.9
995794062021935.6
1449535228201505.2
data_[Dy16Hf16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5056] _cell_length_b [10.5056] _cell_length_c [10.5056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Dy2Hf2O7] _chemical_formula_sum '[Dy16 Hf16 O56]' _cell_volume [1159.4789] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 16 0.1250 0.1250 0.6250 1 Hf Hf1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2130 1 O O3 8 0.0000 0.0000 0.5000 1 ]
3.23269879687607
Ricci_MP
Dy2Hf2O7
14.4492
14.8039
14.9982
15.1612
mp-3612
0
864653157646501.4
1206720108457226.2
1407074419897421.8
1526017774522504.0
data_[Nb4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.6917] _cell_length_b [11.9944] _cell_length_c [5.0785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [NbSbO4] _chemical_formula_sum '[Nb4 Sb4 O16]' _cell_volume [346.6977] _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 4 0.1349 0.2500 0.7500 1 Sb Sb1 4 0.2500 0.0000 0.1896 1 O O2 8 0.0766 0.0946 0.9159 1 O O3 8 0.1573 0.6985 0.0081 1 ]
2.3618936962802803
Ricci_MP
NbSbO4
14.9368
15.0816
15.1483
15.1836
mp-3612
1
895378270609245.0
1339516940919987.0
1580521032213258.0
1681468982415572.8
data_[Nb4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.6917] _cell_length_b [11.9944] _cell_length_c [5.0785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [NbSbO4] _chemical_formula_sum '[Nb4 Sb4 O16]' _cell_volume [346.6977] _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 4 0.1349 0.2500 0.7500 1 Sb Sb1 4 0.2500 0.0000 0.1896 1 O O2 8 0.0766 0.0946 0.9159 1 O O3 8 0.1573 0.6985 0.0081 1 ]
2.3618936962802803
Ricci_MP
NbSbO4
14.952
15.1269
15.1988
15.2257
mp-3613
0
1133583616889997.8
1892156789041720.8
2421129314160729.0
2921868427994167.0
data_[Na3Er3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9469] _cell_length_b [3.9469] _cell_length_c [20.0126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaErS2] _chemical_formula_sum '[Na3 Er3 S6]' _cell_volume [269.9912] _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 [ Na Na0 3 -0.0000 -0.0000 0.5000 1 Er Er1 3 0.0000 0.0000 0.0000 1 S S2 6 0.0000 0.0000 0.2581 1 ]
2.3389953167620905
Ricci_MP
NaErS2
15.0545
15.277
15.384
15.4657
mp-3613
1
1253525168092716.8
2293404579989478.5
3171466054008962.5
4219448623791888.0
data_[Na3Er3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9469] _cell_length_b [3.9469] _cell_length_c [20.0126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaErS2] _chemical_formula_sum '[Na3 Er3 S6]' _cell_volume [269.9912] _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 [ Na Na0 3 -0.0000 -0.0000 0.5000 1 Er Er1 3 0.0000 0.0000 0.0000 1 S S2 6 0.0000 0.0000 0.2581 1 ]
2.3389953167620905
Ricci_MP
NaErS2
15.0981
15.3605
15.5013
15.6253
mp-3615
0
873413807104285.6
1145325579053410.2
1267363913057172.2
1327164096177687.8
data_[Nd4B12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9112] _cell_length_b [8.1749] _cell_length_c [6.4384] _cell_angle_alpha [90.0000] _cell_angle_beta [126.8930] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd(BO2)3] _chemical_formula_sum '[Nd4 B12 O24]' _cell_volume [417.1995] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.2983 0.7500 1 B B1 8 0.2266 0.0670 0.5851 1 B B2 4 0.0000 0.2776 0.2500 1 O O3 8 0.1019 0.1858 0.4926 1 O O4 8 0.1047 0.3863 0.2113 1 O O5 8 0.2030 0.0881 0.0042 1 ]
5.422698181312731
Ricci_MP
Nd(BO2)3
14.9412
15.0589
15.1029
15.1229
mp-3615
1
1117238352355706.4
1407115386031126.2
1503970162080934.0
1516473576192569.8
data_[Nd4B12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9112] _cell_length_b [8.1749] _cell_length_c [6.4384] _cell_angle_alpha [90.0000] _cell_angle_beta [126.8930] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd(BO2)3] _chemical_formula_sum '[Nd4 B12 O24]' _cell_volume [417.1995] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.2983 0.7500 1 B B1 8 0.2266 0.0670 0.5851 1 B B2 4 0.0000 0.2776 0.2500 1 O O3 8 0.1019 0.1858 0.4926 1 O O4 8 0.1047 0.3863 0.2113 1 O O5 8 0.2030 0.0881 0.0042 1 ]
5.422698181312731
Ricci_MP
Nd(BO2)3
15.0481
15.1483
15.1772
15.1808
mp-3618
0
195762973397171.28
384761772189621.06
528171116043013.7
703507973630749.1
data_[Sc8Fe4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8807] _cell_length_b [3.9834] _cell_length_c [9.4069] _cell_angle_alpha [90.0000] _cell_angle_beta [118.5579] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2FeSi2] _chemical_formula_sum '[Sc8 Fe4 Si8]' _cell_volume [325.1936] _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 [ Sc Sc0 4 0.0008 0.0000 0.6722 1 Sc Sc1 4 0.1850 0.0000 0.1080 1 Fe Fe2 4 0.2294 0.5000 0.3734 1 Si Si3 4 0.0069 0.5000 0.8740 1 Si Si4 4 0.1464 0.5000 0.5651 1 ]
0.0
Ricci_MP
Sc2FeSi2
14.2917
14.5852
14.7228
14.8473
mp-3618
1
197107535990182.25
391223392521072.8
536779371213582.7
710172004613238.1
data_[Sc8Fe4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8807] _cell_length_b [3.9834] _cell_length_c [9.4069] _cell_angle_alpha [90.0000] _cell_angle_beta [118.5579] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2FeSi2] _chemical_formula_sum '[Sc8 Fe4 Si8]' _cell_volume [325.1936] _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 [ Sc Sc0 4 0.0008 0.0000 0.6722 1 Sc Sc1 4 0.1850 0.0000 0.1080 1 Fe Fe2 4 0.2294 0.5000 0.3734 1 Si Si3 4 0.0069 0.5000 0.8740 1 Si Si4 4 0.1464 0.5000 0.5651 1 ]
0.0
Ricci_MP
Sc2FeSi2
14.2947
14.5924
14.7298
14.8514
mp-3623
0
83095232556537.27
44204815153214.5
35335007086766.66
115968175177978.3
data_[Mn4Al4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7008] _cell_length_b [5.7008] _cell_length_c [5.7008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnAlCo2] _chemical_formula_sum '[Mn4 Al4 Co8]' _cell_volume [185.2724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Co Co2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
MnAlCo2
13.9196
13.6455
13.5482
14.0643
mp-3623
1
84107269218507.89
42727771328966.2
33495972726636.87
112821066294211.06
data_[Mn4Al4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7008] _cell_length_b [5.7008] _cell_length_c [5.7008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnAlCo2] _chemical_formula_sum '[Mn4 Al4 Co8]' _cell_volume [185.2724] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Co Co2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
MnAlCo2
13.9248
13.6307
13.525
14.0524
mp-3626
0
949193574528406.0
1303328360784247.5
1422816604385777.5
1450073532270181.5
data_[Sr8Zr8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.2687] _cell_length_b [8.3509] _cell_length_c [8.3370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrZrO3] _chemical_formula_sum '[Sr8 Zr8 O24]' _cell_volume [575.6795] _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 [ Sr Sr0 4 0.0000 0.0124 0.7500 1 Sr Sr1 4 0.0000 0.4949 0.2500 1 Zr Zr2 8 0.2500 0.2500 0.0000 1 O O3 8 0.0000 0.2093 0.0448 1 O O4 8 0.2027 0.2446 0.7500 1 O O5 8 0.2059 0.5000 0.0000 1 ]
3.4178994754272303
Ricci_MP
SrZrO3
14.9774
15.1151
15.1531
15.1614
mp-3626
1
578450381784639.9
1380770904638757.2
2248455056995292.8
3411274492323036.0
data_[Sr8Zr8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.2687] _cell_length_b [8.3509] _cell_length_c [8.3370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrZrO3] _chemical_formula_sum '[Sr8 Zr8 O24]' _cell_volume [575.6795] _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 [ Sr Sr0 4 0.0000 0.0124 0.7500 1 Sr Sr1 4 0.0000 0.4949 0.2500 1 Zr Zr2 8 0.2500 0.2500 0.0000 1 O O3 8 0.0000 0.2093 0.0448 1 O O4 8 0.2027 0.2446 0.7500 1 O O5 8 0.2059 0.5000 0.0000 1 ]
3.4178994754272303
Ricci_MP
SrZrO3
14.7623
15.1401
15.3519
15.5329
mp-3632
0
921167670885569.2
1542807292720408.0
1976153041581968.0
2474082146171106.5
data_[Y4S4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0781] _cell_length_b [4.0781] _cell_length_c [16.8184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YSF] _chemical_formula_sum '[Y4 S4 F4]' _cell_volume [242.2305] _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 2 0.0000 0.0000 0.0000 1 Y Y1 2 0.3333 0.6667 0.2500 1 S S2 4 0.3333 0.6667 0.0855 1 F F3 2 0.0000 0.0000 0.2500 1 F F4 2 0.3333 0.6667 0.7500 1 ]
2.55929868049265
Ricci_MP
YSF
14.9643
15.1883
15.2958
15.3934
mp-3632
1
1199586664097476.2
2118732340348267.2
2829445031461591.0
3532980431329920.0
data_[Y4S4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0781] _cell_length_b [4.0781] _cell_length_c [16.8184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YSF] _chemical_formula_sum '[Y4 S4 F4]' _cell_volume [242.2305] _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 2 0.0000 0.0000 0.0000 1 Y Y1 2 0.3333 0.6667 0.2500 1 S S2 4 0.3333 0.6667 0.0855 1 F F3 2 0.0000 0.0000 0.2500 1 F F4 2 0.3333 0.6667 0.7500 1 ]
2.55929868049265
Ricci_MP
YSF
15.079
15.3261
15.4517
15.5481
mp-3635
0
830129573331176.4
956982766062032.0
973096791805817.0
969962569896762.4
data_[Li4B4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7579] _cell_length_b [4.3968] _cell_length_c [6.7081] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6227] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiBO2] _chemical_formula_sum '[Li4 B4 O8]' _cell_volume [158.9429] _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 0.4395 0.7178 0.8540 1 B B1 4 0.1265 0.1792 0.7783 1 O O2 4 0.0860 0.6395 0.2655 1 O O3 4 0.3602 0.2239 0.3317 1 ]
5.22600069308072
Ricci_MP
LiBO2
14.9191
14.9809
14.9882
14.9868
mp-3635
1
360346452907915.2
822345936031427.0
1293165342862440.8
1956151661580326.0
data_[Li4B4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7579] _cell_length_b [4.3968] _cell_length_c [6.7081] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6227] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiBO2] _chemical_formula_sum '[Li4 B4 O8]' _cell_volume [158.9429] _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 0.4395 0.7178 0.8540 1 B B1 4 0.1265 0.1792 0.7783 1 O O2 4 0.0860 0.6395 0.2655 1 O O3 4 0.3602 0.2239 0.3317 1 ]
5.22600069308072
Ricci_MP
LiBO2
14.5567
14.9151
15.1117
15.2914
mp-3637
0
1033441860704248.0
1247231620701876.2
1254647776339173.2
1139099699126502.8
data_[Y6O6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8358] _cell_length_b [3.8358] _cell_length_c [19.1633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YOF] _chemical_formula_sum '[Y6 O6 F6]' _cell_volume [244.1767] _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 [ Y Y0 6 0.0000 0.0000 0.2590 1 O O1 6 0.0000 0.0000 0.3783 1 F F2 6 0.0000 0.0000 0.1301 1 ]
4.9539957000161605
Ricci_MP
YOF
15.0143
15.0959
15.0985
15.0566
mp-3637
1
1445002561363079.2
1894064118512823.2
2176677517199248.8
2406520708535814.0
data_[Y6O6F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8358] _cell_length_b [3.8358] _cell_length_c [19.1633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YOF] _chemical_formula_sum '[Y6 O6 F6]' _cell_volume [244.1767] _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 [ Y Y0 6 0.0000 0.0000 0.2590 1 O O1 6 0.0000 0.0000 0.3783 1 F F2 6 0.0000 0.0000 0.1301 1 ]
4.9539957000161605
Ricci_MP
YOF
15.1599
15.2774
15.3378
15.3814
mp-3638
0
1103667554467920.8
600749170142223.1
234435443782098.62
93290321539424.48
data_[Cu8P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.1844] _cell_length_b [8.2084] _cell_length_c [9.3771] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3942] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cu2P2O7] _chemical_formula_sum '[Cu8 P8 O28]' _cell_volume [514.8912] _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 [ Cu Cu0 8 0.0248 0.3135 0.9913 1 P P1 8 0.1895 0.0112 0.2071 1 O O2 8 0.1293 0.4993 0.6378 1 O O3 8 0.1608 0.1493 0.6230 1 O O4 8 0.2201 0.1556 0.1141 1 O O5 4 0.0000 0.0605 0.2500 1 ]
0.0
Ricci_MP
Cu2P2O7
15.0428
14.7787
14.37
13.9698
mp-3638
1
1194372359555228.2
682186504217275.2
274798475929904.6
105619567520475.28
data_[Cu8P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.1844] _cell_length_b [8.2084] _cell_length_c [9.3771] _cell_angle_alpha [90.0000] _cell_angle_beta [111.3942] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cu2P2O7] _chemical_formula_sum '[Cu8 P8 O28]' _cell_volume [514.8912] _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 [ Cu Cu0 8 0.0248 0.3135 0.9913 1 P P1 8 0.1895 0.0112 0.2071 1 O O2 8 0.1293 0.4993 0.6378 1 O O3 8 0.1608 0.1493 0.6230 1 O O4 8 0.2201 0.1556 0.1141 1 O O5 4 0.0000 0.0605 0.2500 1 ]
0.0
Ricci_MP
Cu2P2O7
15.0771
14.8339
14.439
14.0237
mp-3640
0
266462442510897.03
194327282768640.1
140253426427865.98
85748988567458.69
data_[Nb24Si28Ni64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2589] _cell_length_b [11.2589] _cell_length_c [11.2589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb6Si7Ni16] _chemical_formula_sum '[Nb24 Si28 Ni64]' _cell_volume [1427.2055] _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 24 0.0000 0.0000 0.2032 1 Si Si1 24 0.0000 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.5000 1 Ni Ni3 32 0.1166 0.1166 0.3834 1 Ni Ni4 32 0.1683 0.1683 0.8317 1 ]
0.0
Ricci_MP
Nb6Si7Ni16
14.4256
14.2885
14.1469
13.9332
mp-3640
1
238141434477118.25
174752706554336.75
129550947925297.3
81172393463945.83
data_[Nb24Si28Ni64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2589] _cell_length_b [11.2589] _cell_length_c [11.2589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb6Si7Ni16] _chemical_formula_sum '[Nb24 Si28 Ni64]' _cell_volume [1427.2055] _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 24 0.0000 0.0000 0.2032 1 Si Si1 24 0.0000 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.5000 1 Ni Ni3 32 0.1166 0.1166 0.3834 1 Ni Ni4 32 0.1683 0.1683 0.8317 1 ]
0.0
Ricci_MP
Nb6Si7Ni16
14.3768
14.2424
14.1124
13.9094
mp-3642
0
1631279685194086.2
1870842776279784.0
2021694362208836.8
2144461504460408.0
data_[Sc2Cu2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2443] _cell_length_b [3.2443] _cell_length_c [11.4494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ScCuO2] _chemical_formula_sum '[Sc2 Cu2 O4]' _cell_volume [104.3678] _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 [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 O O2 4 0.3333 0.6667 0.4108 1 ]
2.3308999300637403
Ricci_MP
ScCuO2
15.2125
15.272
15.3057
15.3313
mp-3642
1
1280600350349890.2
2173987310265222.0
2778530363267886.0
3264223795177253.0
data_[Sc2Cu2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2443] _cell_length_b [3.2443] _cell_length_c [11.4494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ScCuO2] _chemical_formula_sum '[Sc2 Cu2 O4]' _cell_volume [104.3678] _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 [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 O O2 4 0.3333 0.6667 0.4108 1 ]
2.3308999300637403
Ricci_MP
ScCuO2
15.1074
15.3373
15.4438
15.5138
mp-3647
0
719478393562310.1
1273318204336208.5
1518033795336437.2
1529594907865005.2
data_[Li4Ga4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.5966] _cell_length_b [7.9377] _cell_length_c [6.3004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [LiGaS2] _chemical_formula_sum '[Li4 Ga4 S8]' _cell_volume [329.8998] _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 0.0853 0.3776 0.6183 1 Ga Ga1 4 0.0732 0.8741 0.6219 1 S S2 4 0.0670 0.8834 0.9885 1 S S3 4 0.0945 0.3640 0.0074 1 ]
2.96080264934695
Ricci_MP
LiGaS2
14.857
15.1049
15.1813
15.1846
mp-3647
1
188020110453329.7
531072966577283.3
1059545035466293.0
1832300095343742.5
data_[Li4Ga4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [6.5966] _cell_length_b [7.9377] _cell_length_c [6.3004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [LiGaS2] _chemical_formula_sum '[Li4 Ga4 S8]' _cell_volume [329.8998] _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 0.0853 0.3776 0.6183 1 Ga Ga1 4 0.0732 0.8741 0.6219 1 S S2 4 0.0670 0.8834 0.9885 1 S S3 4 0.0945 0.3640 0.0074 1 ]
2.96080264934695
Ricci_MP
LiGaS2
14.2742
14.7252
15.0251
15.263
mp-3648
0
39876786446024.26
3619572917965.07
4255963384823.1294
8515679957000.675
data_[Zn8Cu4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1827] _cell_length_b [6.1827] _cell_length_c [6.1827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zn2CuAu] _chemical_formula_sum '[Zn8 Cu4 Au4]' _cell_volume [236.3410] _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 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Zn2CuAu
13.6007
12.5587
12.629
12.9302
mp-3648
1
127891913962325.48
7283463940325.688
4204527052228.779
7389860567093.62
data_[Zn8Cu4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1827] _cell_length_b [6.1827] _cell_length_c [6.1827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zn2CuAu] _chemical_formula_sum '[Zn8 Cu4 Au4]' _cell_volume [236.3410] _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 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Zn2CuAu
14.1068
12.8623
12.6237
12.8686
mp-3650
0
327037720915112.1
685571915533389.6
781215011325699.0
512409605365260.8
data_[Hf4Cu8Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.4360] _cell_length_b [4.0801] _cell_length_c [7.3253] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4683] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfCu2Te3] _chemical_formula_sum '[Hf4 Cu8 Te12]' _cell_volume [604.1295] _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 [ Hf Hf0 4 0.1460 0.5000 0.0545 1 Cu Cu1 4 0.0488 0.0000 0.1494 1 Cu Cu2 4 0.2134 0.5000 0.4258 1 Te Te3 4 0.0814 0.0000 0.8201 1 Te Te4 4 0.0836 0.5000 0.3648 1 Te Te5 4 0.2494 0.0000 0.2145 1 ]
0.05439555633614
Ricci_MP
HfCu2Te3
14.5146
14.8361
14.8928
14.7096
mp-3650
1
1021223908748680.0
1342561602590143.5
1119841120187493.6
697287216636336.8
data_[Hf4Cu8Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.4360] _cell_length_b [4.0801] _cell_length_c [7.3253] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4683] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfCu2Te3] _chemical_formula_sum '[Hf4 Cu8 Te12]' _cell_volume [604.1295] _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 [ Hf Hf0 4 0.1460 0.5000 0.0545 1 Cu Cu1 4 0.0488 0.0000 0.1494 1 Cu Cu2 4 0.2134 0.5000 0.4258 1 Te Te3 4 0.0814 0.0000 0.8201 1 Te Te4 4 0.0836 0.5000 0.3648 1 Te Te5 4 0.2494 0.0000 0.2145 1 ]
0.05439555633614
Ricci_MP
HfCu2Te3
15.0091
15.1279
15.0492
14.8434
mp-3652
0
928749667962181.4
1478247873712235.8
1713883440576360.8
1675919504489149.2
data_[Ta18Fe4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [10.4358] _cell_length_b [10.4358] _cell_length_c [6.5923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ta9(FeS3)2] _chemical_formula_sum '[Ta18 Fe4 S12]' _cell_volume [621.7485] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 6 0.0000 0.4599 0.2460 1 Ta Ta1 6 0.1907 0.7353 0.5000 1 Ta Ta2 6 0.2169 0.7440 0.0000 1 Fe Fe3 4 0.3333 0.6667 0.2832 1 S S4 6 0.0000 0.7012 0.2335 1 S S5 3 0.0000 0.2767 0.0000 1 S S6 3 0.0000 0.2791 0.5000 1 ]
0.0122995460428851
Ricci_MP
Ta9(FeS3)2
14.9679
15.1697
15.234
15.2243
mp-3652
1
876063367429022.0
1298124431642653.8
1550037167914906.2
1575752431131123.8
data_[Ta18Fe4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [10.4358] _cell_length_b [10.4358] _cell_length_c [6.5923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ta9(FeS3)2] _chemical_formula_sum '[Ta18 Fe4 S12]' _cell_volume [621.7485] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 6 0.0000 0.4599 0.2460 1 Ta Ta1 6 0.1907 0.7353 0.5000 1 Ta Ta2 6 0.2169 0.7440 0.0000 1 Fe Fe3 4 0.3333 0.6667 0.2832 1 S S4 6 0.0000 0.7012 0.2335 1 S S5 3 0.0000 0.2767 0.0000 1 S S6 3 0.0000 0.2791 0.5000 1 ]
0.0122995460428851
Ricci_MP
Ta9(FeS3)2
14.9425
15.1133
15.1903
15.1975
mp-3653
0
483139913375942.56
785557989993112.4
1011387993692680.6
1236310270525785.8
data_[Mg2Sb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.7289] _cell_length_b [4.7289] _cell_length_c [9.3854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Mg(SbO3)2] _chemical_formula_sum '[Mg2 Sb4 O12]' _cell_volume [209.8798] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.3323 1 O O2 8 0.1976 0.8024 0.1714 1 O O3 4 0.1898 0.8102 0.5000 1 ]
1.03750203812215
Ricci_MP
Mg(SbO3)2
14.6841
14.8952
15.0049
15.0921
mp-3653
1
142723324164948.16
371157886430799.7
679141791163975.6
1209555714150071.8
data_[Mg2Sb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.7289] _cell_length_b [4.7289] _cell_length_c [9.3854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Mg(SbO3)2] _chemical_formula_sum '[Mg2 Sb4 O12]' _cell_volume [209.8798] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.3323 1 O O2 8 0.1976 0.8024 0.1714 1 O O3 4 0.1898 0.8102 0.5000 1 ]
1.03750203812215
Ricci_MP
Mg(SbO3)2
14.1545
14.5696
14.832
15.0826
mp-3654
0
967893138802044.6
1103205306717689.6
1134308910904837.5
1092211365429209.4
data_[Rb1Ca1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5171] _cell_length_b [4.5171] _cell_length_c [4.5171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbCaF3] _chemical_formula_sum '[Rb1 Ca1 F3]' _cell_volume [92.1700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.5000 0.5000 1 ]
6.397396345486
Ricci_MP
RbCaF3
14.9858
15.0427
15.0547
15.0383
mp-3654
1
257016462936988.53
629664195089643.5
1049111203128672.4
1672569420338913.0
data_[Rb1Ca1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5171] _cell_length_b [4.5171] _cell_length_c [4.5171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbCaF3] _chemical_formula_sum '[Rb1 Ca1 F3]' _cell_volume [92.1700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.5000 0.5000 1 ]
6.397396345486
Ricci_MP
RbCaF3
14.41
14.7991
15.0208
15.2234
mp-3657
0
27043698486668.53
95627091375935.44
242389830662095.56
755881660347226.6
data_[Ti4Co8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7526] _cell_length_b [5.7526] _cell_length_c [5.7526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiCo2Si] _chemical_formula_sum '[Ti4 Co8 Si4]' _cell_volume [190.3670] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TiCo2Si
13.4321
13.9806
14.3845
14.8785
mp-3657
1
24257438141268.426
89944478795409.6
233338299622154.84
740311938993791.2
data_[Ti4Co8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7526] _cell_length_b [5.7526] _cell_length_c [5.7526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiCo2Si] _chemical_formula_sum '[Ti4 Co8 Si4]' _cell_volume [190.3670] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TiCo2Si
13.3848
13.954
14.368
14.8694
mp-3660
0
515533714318880.8
571345908542280.0
541502621860434.3
465776226278880.5
data_[Li4B12O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.5185] _cell_length_b [7.4243] _cell_length_c [5.2585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [LiB3O5] _chemical_formula_sum '[Li4 B12 O20]' _cell_volume [332.5664] _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 0.0805 0.0689 0.0138 1 B B1 4 0.0089 0.6642 0.1425 1 B B2 4 0.1592 0.7470 0.7688 1 B B3 4 0.1924 0.4410 0.9498 1 O O4 4 0.0585 0.7973 0.9684 1 O O5 4 0.0830 0.5029 0.1461 1 O O6 4 0.1141 0.2939 0.8011 1 O O7 4 0.1651 0.8716 0.5756 1 O O8 4 0.2402 0.5881 0.7710 1 ]
6.35320505809736
Ricci_MP
LiB3O5
14.7123
14.7569
14.7336
14.6682
mp-3660
1
932281518519890.0
1425286568080384.8
1597208407876936.0
1641661932988748.0
data_[Li4B12O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [8.5185] _cell_length_b [7.4243] _cell_length_c [5.2585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [LiB3O5] _chemical_formula_sum '[Li4 B12 O20]' _cell_volume [332.5664] _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 0.0805 0.0689 0.0138 1 B B1 4 0.0089 0.6642 0.1425 1 B B2 4 0.1592 0.7470 0.7688 1 B B3 4 0.1924 0.4410 0.9498 1 O O4 4 0.0585 0.7973 0.9684 1 O O5 4 0.0830 0.5029 0.1461 1 O O6 4 0.1141 0.2939 0.8011 1 O O7 4 0.1651 0.8716 0.5756 1 O O8 4 0.2402 0.5881 0.7710 1 ]
6.35320505809736
Ricci_MP
LiB3O5
14.9695
15.1539
15.2034
15.2153
mp-3664
0
227812426455048.16
576418120622970.5
1001358295416105.4
1738355908956119.2
data_[Nd3Tl3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [4.1872] _cell_length_b [4.1872] _cell_length_c [22.5185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdTlS2] _chemical_formula_sum '[Nd3 Tl3 S6]' _cell_volume [341.9112] _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 [ Nd Nd0 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 0.2653 1 ]
1.67250689187911
Ricci_MP
NdTlS2
14.3576
14.7607
15.0006
15.2401
mp-3664
1
2064627766979956.0
2894751404635256.5
3455894579419916.0
4091099125510898.5
data_[Nd3Tl3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [4.1872] _cell_length_b [4.1872] _cell_length_c [22.5185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdTlS2] _chemical_formula_sum '[Nd3 Tl3 S6]' _cell_volume [341.9112] _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 [ Nd Nd0 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 0.2653 1 ]
1.67250689187911
Ricci_MP
NdTlS2
15.3148
15.4616
15.5386
15.6118
mp-3666
0
1101416568446711.4
1243818065179953.0
1270469098411804.8
1290617359400574.0
data_[Li6Ta6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [5.2083] _cell_length_b [5.2083] _cell_length_c [13.9366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [LiTaO3] _chemical_formula_sum '[Li6 Ta6 O18]' _cell_volume [327.3999] _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 [ Li Li0 6 0.0000 0.0000 0.2177 1 Ta Ta1 6 0.0000 0.0000 0.0006 1 O O2 18 0.0095 0.6252 0.2645 1 ]
3.70039445696982
Ricci_MP
LiTaO3
15.042
15.0948
15.104
15.1108
mp-3666
1
2081177673556848.0
2974630294668861.0
3432448140926920.0
3762928904585916.0
data_[Li6Ta6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [5.2083] _cell_length_b [5.2083] _cell_length_c [13.9366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [LiTaO3] _chemical_formula_sum '[Li6 Ta6 O18]' _cell_volume [327.3999] _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 [ Li Li0 6 0.0000 0.0000 0.2177 1 Ta Ta1 6 0.0000 0.0000 0.0006 1 O O2 18 0.0095 0.6252 0.2645 1 ]
3.70039445696982
Ricci_MP
LiTaO3
15.3183
15.4734
15.5356
15.5755
mp-3667
0
402501136336741.8
322827330971209.75
275159274797560.0
238662804494313.75
data_[P16S16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4c2] _cell_length_a [9.6890] _cell_length_b [9.6890] _cell_length_c [14.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [120] _chemical_formula_structural [P2S2O3] _chemical_formula_sum '[P16 S16 O24]' _cell_volume [1345.8632] _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 [ P P0 16 0.0392 0.3561 0.6788 1 S S1 16 0.0804 0.2039 0.6031 1 O O2 16 0.0913 0.3394 0.2503 1 O O3 8 0.0000 0.5000 0.1251 1 ]
3.978304320332
Ricci_MP
P2S2O3
14.6048
14.509
14.4396
14.3778
mp-3667
1
292718591823145.7
637769597193091.2
911899858590799.2
1066658660520114.0
data_[P16S16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4c2] _cell_length_a [9.6890] _cell_length_b [9.6890] _cell_length_c [14.3366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [120] _chemical_formula_structural [P2S2O3] _chemical_formula_sum '[P16 S16 O24]' _cell_volume [1345.8632] _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 [ P P0 16 0.0392 0.3561 0.6788 1 S S1 16 0.0804 0.2039 0.6031 1 O O2 16 0.0913 0.3394 0.2503 1 O O3 8 0.0000 0.5000 0.1251 1 ]
3.978304320332
Ricci_MP
P2S2O3
14.4665
14.8047
14.9599
15.028
mp-3668
0
934612834541025.6
2005011818961990.5
2990511012091732.0
3914457146967092.0
data_[Cd4Ge4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8109] _cell_length_b [5.8109] _cell_length_c [10.9720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdGeP2] _chemical_formula_sum '[Cd4 Ge4 P8]' _cell_volume [370.4929] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 P P2 8 0.2174 0.7500 0.6250 1 ]
0.64719555372624
Ricci_MP
CdGeP2
14.9706
15.3021
15.4757
15.5927
mp-3668
1
385619907745926.8
1042532082361998.6
1859655796173540.8
3170624274969464.5
data_[Cd4Ge4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8109] _cell_length_b [5.8109] _cell_length_c [10.9720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdGeP2] _chemical_formula_sum '[Cd4 Ge4 P8]' _cell_volume [370.4929] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 P P2 8 0.2174 0.7500 0.6250 1 ]
0.64719555372624
Ricci_MP
CdGeP2
14.5862
15.0181
15.2694
15.5011
mp-3669
0
192308758859104.16
193926943858395.84
134038686059741.31
146386165012151.03
data_[Mn2Nb8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.7242] _cell_length_b [6.7242] _cell_length_c [12.3508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mn(NbS2)4] _chemical_formula_sum '[Mn2 Nb8 S16]' _cell_volume [483.6234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Nb Nb1 6 0.0120 0.5060 0.7500 1 Nb Nb2 2 0.0000 0.0000 0.2500 1 S S3 12 0.1678 0.3356 0.1236 1 S S4 4 0.3333 0.6667 0.6199 1 ]
0.0
Ricci_MP
Mn(NbS2)4
14.284
14.2876
14.1272
14.1655
mp-3669
1
140564301518195.23
148909046907806.66
110829612435270.94
142515168034823.03
data_[Mn2Nb8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.7242] _cell_length_b [6.7242] _cell_length_c [12.3508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mn(NbS2)4] _chemical_formula_sum '[Mn2 Nb8 S16]' _cell_volume [483.6234] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Nb Nb1 6 0.0120 0.5060 0.7500 1 Nb Nb2 2 0.0000 0.0000 0.2500 1 S S3 12 0.1678 0.3356 0.1236 1 S S4 4 0.3333 0.6667 0.6199 1 ]
0.0
Ricci_MP
Mn(NbS2)4
14.1479
14.1729
14.0447
14.1539
mp-3671
0
978204656577345.0
1183845738990235.8
1290732892427254.0
1356451590951364.8
data_[Na8Nb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.5975] _cell_length_b [5.6874] _cell_length_c [15.6811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [NaNbO3] _chemical_formula_sum '[Na8 Nb8 O24]' _cell_volume [499.2174] _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 [ Na Na0 4 0.2586 0.2500 0.0000 1 Na Na1 4 0.2592 0.2029 0.2500 1 Nb Nb2 8 0.2435 0.7220 0.1252 1 O O3 8 0.0404 0.0448 0.1082 1 O O4 8 0.4580 0.0325 0.6424 1 O O5 4 0.1836 0.7244 0.7500 1 O O6 4 0.3163 0.7500 0.0000 1 ]
2.3618936962802803
Ricci_MP
NaNbO3
14.9904
15.0733
15.1108
15.1324
mp-3671
1
2641696671869735.5
3783396298882086.5
4452089051682626.5
4965304702569956.0
data_[Na8Nb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.5975] _cell_length_b [5.6874] _cell_length_c [15.6811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [NaNbO3] _chemical_formula_sum '[Na8 Nb8 O24]' _cell_volume [499.2174] _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 [ Na Na0 4 0.2586 0.2500 0.0000 1 Na Na1 4 0.2592 0.2029 0.2500 1 Nb Nb2 8 0.2435 0.7220 0.1252 1 O O3 8 0.0404 0.0448 0.1082 1 O O4 8 0.4580 0.0325 0.6424 1 O O5 4 0.1836 0.7244 0.7500 1 O O6 4 0.3163 0.7500 0.0000 1 ]
2.3618936962802803
Ricci_MP
NaNbO3
15.4219
15.5779
15.6486
15.6959
mp-3676
0
228761271601999.3
534408038557503.5
1081947482639948.6
2173114675441640.8
data_[Mg4Cu16Sn4] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0625] _cell_length_b [7.0625] _cell_length_c [7.0625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCu4Sn] _chemical_formula_sum '[Mg4 Cu16 Sn4]' _cell_volume [352.2629] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 Cu Cu1 16 0.1245 0.3755 0.1245 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
MgCu4Sn
14.3594
14.7279
15.0342
15.3371
mp-3676
1
104841897152527.58
421091979820979.5
897284715655408.4
1845212925130792.0
data_[Mg4Cu16Sn4] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0625] _cell_length_b [7.0625] _cell_length_c [7.0625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCu4Sn] _chemical_formula_sum '[Mg4 Cu16 Sn4]' _cell_volume [352.2629] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.7500 1 Cu Cu1 16 0.1245 0.3755 0.1245 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
MgCu4Sn
14.0205
14.6244
14.9529
15.266
mp-3677
0
1201118759658887.5
1760320348323212.8
2016930973832886.8
2074759018235201.5
data_[Mg4Si4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.3100] _cell_length_b [6.5036] _cell_length_c [5.0305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [MgSiN2] _chemical_formula_sum '[Mg4 Si4 N8]' _cell_volume [173.7281] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0847 0.6228 0.9886 1 Si Si1 4 0.0698 0.1254 0.0001 1 N N2 4 0.0480 0.0951 0.3466 1 N N3 4 0.1097 0.6558 0.4108 1 ]
3.9661952545143
Ricci_MP
MgSiN2
15.0796
15.2456
15.3047
15.317
mp-3677
1
183087916632433.28
468505471922838.9
825029744352561.9
1393934903078642.2
data_[Mg4Si4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.3100] _cell_length_b [6.5036] _cell_length_c [5.0305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [MgSiN2] _chemical_formula_sum '[Mg4 Si4 N8]' _cell_volume [173.7281] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0847 0.6228 0.9886 1 Si Si1 4 0.0698 0.1254 0.0001 1 N N2 4 0.0480 0.0951 0.3466 1 N N3 4 0.1097 0.6558 0.4108 1 ]
3.9661952545143
Ricci_MP
MgSiN2
14.2627
14.6707
14.9165
15.1442