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c-bone
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ricci_pf

Dataset card Data Studio Files
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1
Material ID
string
dope_type
string
pf_at_300K
string
pf_at_500K
string
pf_at_700K
string
pf_at_1000K
string
CIF
string
gap
string
Database
string
Reduced Formula
string
norm_pf_at_300K
string
norm_pf_at_500K
string
norm_pf_at_700K
string
norm_pf_at_1000K
string
mp-3078
0
1101801556810234.6
2365037657510410.5
3369699351029956.5
3998213061652927.0
data_[Cd4Si4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [5.9831] _cell_length_b [5.9831] _cell_length_c [11.1030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdSiAs2] _chemical_formula_sum '[Cd4 Si4 As8]' _cell_volume [397.4646] _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 Si Si1 4 0.0000 0.0000 0.5000 1 As As2 8 0.2101 0.2500 0.6250 1 ]
0.4009053359509447
Ricci_MP
CdSiAs2
15.0421
15.3738
15.5276
15.6019
mp-3078
1
178876295189334.9
543754022282742.5
1105272778651429.6
2241025585713043.2
data_[Cd4Si4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [5.9831] _cell_length_b [5.9831] _cell_length_c [11.1030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdSiAs2] _chemical_formula_sum '[Cd4 Si4 As8]' _cell_volume [397.4646] _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 Si Si1 4 0.0000 0.0000 0.5000 1 As As2 8 0.2101 0.2500 0.6250 1 ]
0.4009053359509447
Ricci_MP
CdSiAs2
14.2526
14.7354
15.0435
15.3504
mp-3080
0
586349273029523.9
482579092824795.3
391899553422879.6
300981246131305.2
data_[Ca20Ga24O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [11.6298] _cell_length_b [11.4053] _cell_length_c [10.5971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ca5(Ga3O7)2] _chemical_formula_sum '[Ca20 Ga24 O56]' _cell_volume [1405.6112] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.1430 0.1850 0.7020 1 Ca Ca1 8 0.1585 0.0997 0.2497 1 Ca Ca2 4 0.0000 0.4730 0.7475 1 Ga Ga3 8 0.1433 0.3545 0.0097 1 Ga Ga4 8 0.2443 0.4035 0.4786 1 Ga Ga5 4 0.0000 0.0004 0.4669 1 Ga Ga6 4 0.0000 0.2999 0.4438 1 O O7 8 0.1247 0.3761 0.3693 1 O O8 8 0.1264 0.0657 0.8795 1 O O9 8 0.1607 0.3507 0.8372 1 O O10 8 0.2133 0.2216 0.0852 1 O O11 8 0.2348 0.4714 0.0932 1 O O12 4 0.0000 0.0110 0.6382 1 O O13 4 0.0000 0.1468 0.3785 1 O O14 4 0.0000 0.2981 0.6172 1 O O15 4 0.0000 0.3874 0.0755 1 ]
3.0760020429182604
Ricci_MP
Ca5(Ga3O7)2
14.7682
14.6836
14.5932
14.4785
mp-3080
1
206097366136355.0
520001861437407.8
898003873760793.9
1506055153541291.0
data_[Ca20Ga24O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [11.6298] _cell_length_b [11.4053] _cell_length_c [10.5971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ca5(Ga3O7)2] _chemical_formula_sum '[Ca20 Ga24 O56]' _cell_volume [1405.6112] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.1430 0.1850 0.7020 1 Ca Ca1 8 0.1585 0.0997 0.2497 1 Ca Ca2 4 0.0000 0.4730 0.7475 1 Ga Ga3 8 0.1433 0.3545 0.0097 1 Ga Ga4 8 0.2443 0.4035 0.4786 1 Ga Ga5 4 0.0000 0.0004 0.4669 1 Ga Ga6 4 0.0000 0.2999 0.4438 1 O O7 8 0.1247 0.3761 0.3693 1 O O8 8 0.1264 0.0657 0.8795 1 O O9 8 0.1607 0.3507 0.8372 1 O O10 8 0.2133 0.2216 0.0852 1 O O11 8 0.2348 0.4714 0.0932 1 O O12 4 0.0000 0.0110 0.6382 1 O O13 4 0.0000 0.1468 0.3785 1 O O14 4 0.0000 0.2981 0.6172 1 O O15 4 0.0000 0.3874 0.0755 1 ]
3.0760020429182604
Ricci_MP
Ca5(Ga3O7)2
14.3141
14.716
14.9533
15.1778
mp-3081
0
729353578371822.4
1109604509490501.6
1317733511433860.5
1396644745645959.2
data_[Be4Al8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4999] _cell_length_b [5.5279] _cell_length_c [4.4615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BeAl2O4] _chemical_formula_sum '[Be4 Al8 O16]' _cell_volume [234.2912] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0925 0.2500 0.4330 1 Al Al1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2272 0.7500 0.4947 1 O O3 8 0.1631 0.0161 0.2575 1 O O4 4 0.0665 0.7500 0.7407 1 O O5 4 0.0904 0.2500 0.7866 1 ]
6.118098701546961
Ricci_MP
BeAl2O4
14.8629
15.0452
15.1198
15.1451
mp-3081
1
219701851437397.88
560847921191732.3
963925964376306.4
1572410296027023.0
data_[Be4Al8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4999] _cell_length_b [5.5279] _cell_length_c [4.4615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BeAl2O4] _chemical_formula_sum '[Be4 Al8 O16]' _cell_volume [234.2912] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0925 0.2500 0.4330 1 Al Al1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2272 0.7500 0.4947 1 O O3 8 0.1631 0.0161 0.2575 1 O O4 4 0.0665 0.7500 0.7407 1 O O5 4 0.0904 0.2500 0.7866 1 ]
6.118098701546961
Ricci_MP
BeAl2O4
14.3418
14.7488
14.984
15.1966
mp-3082
0
425941723814352.2
460439532934424.2
435676141501449.94
387819566279698.06
data_[Ca3S3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [7.0508] _cell_length_b [7.0508] _cell_length_c [6.3607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [180] _chemical_formula_structural [CaSO4] _chemical_formula_sum '[Ca3 S3 O12]' _cell_volume [273.8467] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.5000 0.6667 1 S S1 3 0.0000 0.5000 0.1667 1 O O2 12 0.1358 0.4470 0.3077 1 ]
5.67449872186124
Ricci_MP
CaSO4
14.6294
14.6632
14.6392
14.5886
mp-3082
1
306032064299536.8
695757483117270.0
1094224250692078.0
1626093537646567.8
data_[Ca3S3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [7.0508] _cell_length_b [7.0508] _cell_length_c [6.3607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [180] _chemical_formula_structural [CaSO4] _chemical_formula_sum '[Ca3 S3 O12]' _cell_volume [273.8467] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.5000 0.6667 1 S S1 3 0.0000 0.5000 0.1667 1 O O2 12 0.1358 0.4470 0.3077 1 ]
5.67449872186124
Ricci_MP
CaSO4
14.4858
14.8425
15.0391
15.2111
mp-3094
0
388266389933508.8
358116542327822.06
316041849942412.25
275056234594771.72
data_[Sr4Al8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.2139] _cell_length_b [8.9176] _cell_length_c [8.5474] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5153] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [SrAl2O4] _chemical_formula_sum '[Sr4 Al8 O16]' _cell_volume [396.6660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.2015 0.4906 0.0272 1 Sr Sr1 2 0.2538 0.4973 0.4856 1 Al Al2 2 0.2043 0.1683 0.3188 1 Al Al3 2 0.2202 0.1683 0.7073 1 Al Al4 2 0.2742 0.8376 0.2004 1 Al Al5 2 0.2848 0.8307 0.8109 1 O O6 2 0.0606 0.2971 0.8242 1 O O7 2 0.0901 0.6672 0.7983 1 O O8 2 0.0994 0.9847 0.7356 1 O O9 2 0.1186 0.2144 0.5112 1 O O10 2 0.3516 0.9901 0.3262 1 O O11 2 0.3563 0.8841 0.0086 1 O O12 2 0.4142 0.3147 0.2704 1 O O13 2 0.4391 0.6708 0.2643 1 ]
4.141395749496911
Ricci_MP
SrAl2O4
14.5891
14.554
14.4997
14.4394
mp-3094
1
190082718906409.4
490762692155160.2
871979060524507.0
1504648185229610.8
data_[Sr4Al8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.2139] _cell_length_b [8.9176] _cell_length_c [8.5474] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5153] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [SrAl2O4] _chemical_formula_sum '[Sr4 Al8 O16]' _cell_volume [396.6660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.2015 0.4906 0.0272 1 Sr Sr1 2 0.2538 0.4973 0.4856 1 Al Al2 2 0.2043 0.1683 0.3188 1 Al Al3 2 0.2202 0.1683 0.7073 1 Al Al4 2 0.2742 0.8376 0.2004 1 Al Al5 2 0.2848 0.8307 0.8109 1 O O6 2 0.0606 0.2971 0.8242 1 O O7 2 0.0901 0.6672 0.7983 1 O O8 2 0.0994 0.9847 0.7356 1 O O9 2 0.1186 0.2144 0.5112 1 O O10 2 0.3516 0.9901 0.3262 1 O O11 2 0.3563 0.8841 0.0086 1 O O12 2 0.4142 0.3147 0.2704 1 O O13 2 0.4391 0.6708 0.2643 1 ]
4.141395749496911
Ricci_MP
SrAl2O4
14.2789
14.6909
14.9405
15.1774
mp-3098
0
1808984803381356.8
2257821820232592.5
2521686145497658.5
2738814615409182.0
data_[Al2Cu2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [2.8798] _cell_length_b [2.8798] _cell_length_c [11.4133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AlCuO2] _chemical_formula_sum '[Al2 Cu2 O4]' _cell_volume [81.9730] _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 [ Al Al0 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 0.4149 1 ]
1.81619660435184
Ricci_MP
AlCuO2
15.2574
15.3537
15.4017
15.4376
mp-3098
1
386117758648426.7
902003775496290.4
1440321497813908.2
2188596779212289.5
data_[Al2Cu2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [2.8798] _cell_length_b [2.8798] _cell_length_c [11.4133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [AlCuO2] _chemical_formula_sum '[Al2 Cu2 O4]' _cell_volume [81.9730] _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 [ Al Al0 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 0.4149 1 ]
1.81619660435184
Ricci_MP
AlCuO2
14.5867
14.9552
15.1585
15.3402
mp-3102
0
1104027229219314.6
1588368563548343.8
1645330876115917.8
725101254379422.1
data_[Ta4Cu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6126] _cell_length_b [3.5105] _cell_length_c [11.9512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TaCuS3] _chemical_formula_sum '[Ta4 Cu4 S12]' _cell_volume [403.2962] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1071 0.7500 0.1310 1 Cu Cu1 4 0.2303 0.2500 0.2850 1 S S2 4 0.0799 0.7500 0.9020 1 S S3 4 0.0839 0.7500 0.3226 1 S S4 4 0.2221 0.7500 0.5972 1 ]
0.42029342940963
Ricci_MP
TaCuS3
15.043
15.201
15.2163
14.8604
mp-3102
1
1032608492327433.6
1476324490218498.2
1668125463112505.0
1252051099642925.8
data_[Ta4Cu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6126] _cell_length_b [3.5105] _cell_length_c [11.9512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TaCuS3] _chemical_formula_sum '[Ta4 Cu4 S12]' _cell_volume [403.2962] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.1071 0.7500 0.1310 1 Cu Cu1 4 0.2303 0.2500 0.2850 1 S S2 4 0.0799 0.7500 0.9020 1 S S3 4 0.0839 0.7500 0.3226 1 S S4 4 0.2221 0.7500 0.5972 1 ]
0.42029342940963
Ricci_MP
TaCuS3
15.0139
15.1692
15.2222
15.0976
mp-3104
0
1619380643805686.8
2887163310834326.5
3780684269573761.5
4534061939368598.0
data_[Ba2Zr2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2043] _cell_length_b [4.2043] _cell_length_c [8.4869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaZrN2] _chemical_formula_sum '[Ba2 Zr2 N4]' _cell_volume [150.0140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.1526 1 Zr Zr1 2 0.0000 0.5000 0.5871 1 N N2 2 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.8245 1 ]
0.99849451935884
Ricci_MP
BaZrN2
15.2093
15.4605
15.5776
15.6565
mp-3104
1
366903376900552.8
842736504641235.6
1317650168542201.2
2009210320378928.0
data_[Ba2Zr2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2043] _cell_length_b [4.2043] _cell_length_c [8.4869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaZrN2] _chemical_formula_sum '[Ba2 Zr2 N4]' _cell_volume [150.0140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.1526 1 Zr Zr1 2 0.0000 0.5000 0.5871 1 N N2 2 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.8245 1 ]
0.99849451935884
Ricci_MP
BaZrN2
14.5646
14.9257
15.1198
15.303
mp-3107
0
1050061256233877.6
1130333248607584.0
1056632064140619.0
895747007741704.0
data_[Ga9P3O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.0107] _cell_length_b [8.0107] _cell_length_c [6.8144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ga3PO7] _chemical_formula_sum '[Ga9 P3 O21]' _cell_volume [378.7053] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 9 0.2032 0.4064 0.3797 1 P P1 3 0.0000 0.0000 0.1251 1 O O2 9 0.0811 0.5406 0.2749 1 O O3 9 0.1063 0.2126 0.1839 1 O O4 3 0.0000 0.0000 0.8909 1 ]
3.12710502180734
Ricci_MP
Ga3PO7
15.0212
15.0532
15.0239
14.9522
mp-3107
1
171632204199854.12
443934895012517.0
792672740432399.5
1367590072801018.0
data_[Ga9P3O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.0107] _cell_length_b [8.0107] _cell_length_c [6.8144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ga3PO7] _chemical_formula_sum '[Ga9 P3 O21]' _cell_volume [378.7053] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 9 0.2032 0.4064 0.3797 1 P P1 3 0.0000 0.0000 0.1251 1 O O2 9 0.0811 0.5406 0.2749 1 O O3 9 0.1063 0.2126 0.1839 1 O O4 3 0.0000 0.0000 0.8909 1 ]
3.12710502180734
Ricci_MP
Ga3PO7
14.2346
14.6473
14.8991
15.136
mp-3109
0
80055843954584.69
61676333395085.54
15925559172925.148
34517835674176.043
data_[U4Ge4Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1113] _cell_length_b [4.1113] _cell_length_c [17.5234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [UGeTe] _chemical_formula_sum '[U4 Ge4 Te4]' _cell_volume [296.1987] _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 0.1226 1 Ge Ge1 4 0.0000 0.5000 0.0000 1 Te Te2 4 0.0000 0.0000 0.3153 1 ]
0.0
Ricci_MP
UGeTe
13.9034
13.7901
13.2021
13.538
mp-3109
1
77347286953930.83
65645281049317.18
19595748277192.043
29437384042096.363
data_[U4Ge4Te4] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1113] _cell_length_b [4.1113] _cell_length_c [17.5234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [UGeTe] _chemical_formula_sum '[U4 Ge4 Te4]' _cell_volume [296.1987] _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 0.1226 1 Ge Ge1 4 0.0000 0.5000 0.0000 1 Te Te2 4 0.0000 0.0000 0.3153 1 ]
0.0
Ricci_MP
UGeTe
13.8884
13.8172
13.2922
13.4689
mp-3118
0
609792999884008.6
632665255587010.6
623989058430206.6
586725402867429.6
data_[Mg18Te6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.7008] _cell_length_b [8.7008] _cell_length_c [10.4700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Mg3TeO6] _chemical_formula_sum '[Mg18 Te6 O36]' _cell_volume [686.4262] _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 [ Mg Mg0 18 0.0404 0.7757 0.7115 1 Te Te1 3 0.0000 0.0000 0.0000 1 Te Te2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0256 0.8396 0.3839 1 O O4 18 0.0303 0.8275 0.9010 1 ]
2.91280176821791
Ricci_MP
Mg3TeO6
14.7852
14.8012
14.7952
14.7684
mp-3118
1
208193174293364.47
521272977392886.5
884232622880870.6
1418160751659413.8
data_[Mg18Te6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.7008] _cell_length_b [8.7008] _cell_length_c [10.4700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Mg3TeO6] _chemical_formula_sum '[Mg18 Te6 O36]' _cell_volume [686.4262] _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 [ Mg Mg0 18 0.0404 0.7757 0.7115 1 Te Te1 3 0.0000 0.0000 0.0000 1 Te Te2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0256 0.8396 0.3839 1 O O4 18 0.0303 0.8275 0.9010 1 ]
2.91280176821791
Ricci_MP
Mg3TeO6
14.3185
14.7171
14.9466
15.1517
mp-3119
0
53301338027696.914
102488399804532.38
124356777546138.2
124966333083803.94
data_[Nd4Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7358] _cell_length_b [7.8549] _cell_length_c [5.5056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NdTiO3] _chemical_formula_sum '[Nd4 Ti4 O12]' _cell_volume [248.0478] _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 0.0606 0.2500 0.9848 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2045 0.5480 0.2010 1 O O3 4 0.0270 0.7500 0.5943 1 ]
0.0
Ricci_MP
NdTiO3
13.7267
14.0107
14.0947
14.0968
mp-3119
1
50545190473042.02
102436914675539.12
122626357257636.92
121487526700686.95
data_[Nd4Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7358] _cell_length_b [7.8549] _cell_length_c [5.5056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NdTiO3] _chemical_formula_sum '[Nd4 Ti4 O12]' _cell_volume [248.0478] _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 0.0606 0.2500 0.9848 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2045 0.5480 0.2010 1 O O3 4 0.0270 0.7500 0.5943 1 ]
0.0
Ricci_MP
NdTiO3
13.7037
14.0105
14.0886
14.0845
mp-3120
0
445195179145864.3
330917310652307.75
51816180387378.31
12844203237385.516
data_[Tm8Cu8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.8181] _cell_length_b [3.4589] _cell_length_c [12.4345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [Tm2Cu2O5] _chemical_formula_sum '[Tm8 Cu8 O20]' _cell_volume [465.2879] _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 [ Tm Tm0 4 0.0424 0.2235 0.1703 1 Tm Tm1 4 0.2076 0.2224 0.4982 1 Cu Cu2 4 0.0114 0.3404 0.8879 1 Cu Cu3 4 0.2384 0.1552 0.7810 1 O O4 4 0.0707 0.2756 0.7357 1 O O5 4 0.0776 0.7280 0.5280 1 O O6 4 0.1246 0.3341 0.3344 1 O O7 4 0.1725 0.7244 0.1410 1 O O8 4 0.1789 0.2191 0.9336 1 ]
0.30970636540259
Ricci_MP
Tm2Cu2O5
14.6486
14.5197
13.7145
13.1087
mp-3120
1
555206134451365.5
471534448854633.5
189130671487980.9
60011600665329.59
data_[Tm8Cu8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.8181] _cell_length_b [3.4589] _cell_length_c [12.4345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [Tm2Cu2O5] _chemical_formula_sum '[Tm8 Cu8 O20]' _cell_volume [465.2879] _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 [ Tm Tm0 4 0.0424 0.2235 0.1703 1 Tm Tm1 4 0.2076 0.2224 0.4982 1 Cu Cu2 4 0.0114 0.3404 0.8879 1 Cu Cu3 4 0.2384 0.1552 0.7810 1 O O4 4 0.0707 0.2756 0.7357 1 O O5 4 0.0776 0.7280 0.5280 1 O O6 4 0.1246 0.3341 0.3344 1 O O7 4 0.1725 0.7244 0.1410 1 O O8 4 0.1789 0.2191 0.9336 1 ]
0.30970636540259
Ricci_MP
Tm2Cu2O5
14.7445
14.6735
14.2768
13.7782
mp-3123
0
1019945663490902.6
1346871294283324.2
1477511629720169.8
1478974318405409.8
data_[P8Pd8Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [14.9856] _cell_length_b [5.8665] _cell_length_c [5.9168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [PPdSe] _chemical_formula_sum '[P8 Pd8 Se8]' _cell_volume [520.1672] _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 8 0.0728 0.3759 0.7852 1 Pd Pd1 8 0.1006 0.2579 0.1536 1 Se Se2 8 0.1466 0.1358 0.5394 1 ]
0.96770483852125
Ricci_MP
PPdSe
15.0086
15.1293
15.1695
15.17
mp-3123
1
1388394557972036.2
2043323122047127.2
2423430939581822.5
2674740523344165.0
data_[P8Pd8Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [14.9856] _cell_length_b [5.8665] _cell_length_c [5.9168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [PPdSe] _chemical_formula_sum '[P8 Pd8 Se8]' _cell_volume [520.1672] _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 8 0.0728 0.3759 0.7852 1 Pd Pd1 8 0.1006 0.2579 0.1536 1 Se Se2 8 0.1466 0.1358 0.5394 1 ]
0.96770483852125
Ricci_MP
PPdSe
15.1425
15.3103
15.3844
15.4273
mp-3125
0
1516181719497126.2
1758685692272161.2
1873109307999136.8
1969814246755012.8
data_[K6Zn4F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1420] _cell_length_b [4.1420] _cell_length_c [21.4652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K3Zn2F7] _chemical_formula_sum '[K6 Zn4 F14]' _cell_volume [368.2619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.3153 1 K K1 2 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.0968 1 F F3 8 0.0000 0.5000 0.0953 1 F F4 4 0.0000 0.0000 0.1919 1 F F5 2 0.0000 0.0000 0.0000 1 ]
4.09410236434823
Ricci_MP
K3Zn2F7
15.1808
15.2452
15.2726
15.2944
mp-3125
1
259947081945812.5
619085718304487.4
1003874495549853.4
1532389598626997.0
data_[K6Zn4F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1420] _cell_length_b [4.1420] _cell_length_c [21.4652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K3Zn2F7] _chemical_formula_sum '[K6 Zn4 F14]' _cell_volume [368.2619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.3153 1 K K1 2 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.0968 1 F F3 8 0.0000 0.5000 0.0953 1 F F4 4 0.0000 0.0000 0.1919 1 F F5 2 0.0000 0.0000 0.0000 1 ]
4.09410236434823
Ricci_MP
K3Zn2F7
14.4149
14.7918
15.0017
15.1854
mp-3128
0
130516022862625.06
157050919158830.88
233360093801114.16
339021891755105.25
data_[Er4Co4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9976] _cell_length_b [16.2384] _cell_length_c [3.9647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErCoSi2] _chemical_formula_sum '[Er4 Co4 Si8]' _cell_volume [257.3681] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.1075 0.2500 1 Co Co1 4 0.0000 0.3216 0.2500 1 Si Si2 4 0.0000 0.2499 0.7500 1 Si Si3 4 0.0000 0.4579 0.2500 1 ]
0.0
Ricci_MP
ErCoSi2
14.1157
14.196
14.368
14.5302
mp-3128
1
128774394530337.56
144644265093303.5
219172043244198.88
322927180144522.2
data_[Er4Co4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9976] _cell_length_b [16.2384] _cell_length_c [3.9647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErCoSi2] _chemical_formula_sum '[Er4 Co4 Si8]' _cell_volume [257.3681] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.1075 0.2500 1 Co Co1 4 0.0000 0.3216 0.2500 1 Si Si2 4 0.0000 0.2499 0.7500 1 Si Si3 4 0.0000 0.4579 0.2500 1 ]
0.0
Ricci_MP
ErCoSi2
14.1098
14.1603
14.3408
14.5091
mp-3129
0
106336930044261.31
231528434937915.6
393036361364745.5
717637726480607.1
data_[Sc4Si12Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8634] _cell_length_b [20.7535] _cell_length_c [3.8200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ScSi3Ni] _chemical_formula_sum '[Sc4 Si12 Ni4]' _cell_volume [306.2825] _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 0.0000 0.1696 0.0000 1 Si Si1 4 0.0000 0.0574 0.5000 1 Si Si2 4 0.0000 0.2817 0.5000 1 Si Si3 4 0.0000 0.4429 0.0000 1 Ni Ni4 4 0.0000 0.3878 0.5000 1 ]
0.0
Ricci_MP
ScSi3Ni
14.0267
14.3646
14.5944
14.8559
mp-3129
1
97092681586220.56
223078730305695.72
381570540175863.0
712578177504604.5
data_[Sc4Si12Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8634] _cell_length_b [20.7535] _cell_length_c [3.8200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ScSi3Ni] _chemical_formula_sum '[Sc4 Si12 Ni4]' _cell_volume [306.2825] _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 0.0000 0.1696 0.0000 1 Si Si1 4 0.0000 0.0574 0.5000 1 Si Si2 4 0.0000 0.2817 0.5000 1 Si Si3 4 0.0000 0.4429 0.0000 1 Ni Ni4 4 0.0000 0.3878 0.5000 1 ]
0.0
Ricci_MP
ScSi3Ni
13.9872
14.3485
14.5816
14.8528
mp-3136
0
1827128523479547.2
2255579469936603.5
2542544963634589.0
2844731062274827.0
data_[Na1Nb1O3] 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 [Pm-3m] _cell_length_a [4.0093] _cell_length_b [4.0093] _cell_length_c [4.0093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaNbO3] _chemical_formula_sum '[Na1 Nb1 O3]' _cell_volume [64.4491] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
1.53310297236433
Ricci_MP
NaNbO3
15.2618
15.3533
15.4053
15.454
mp-3136
1
3182678090858682.0
4788831530591261.0
5849526057003549.0
6913776337879880.0
data_[Na1Nb1O3] 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 [Pm-3m] _cell_length_a [4.0093] _cell_length_b [4.0093] _cell_length_c [4.0093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaNbO3] _chemical_formula_sum '[Na1 Nb1 O3]' _cell_volume [64.4491] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
1.53310297236433
Ricci_MP
NaNbO3
15.5028
15.6802
15.7671
15.8397
mp-3138
0
1443020931649865.2
1494863868654812.8
1098125398576878.8
95714700384033.44
data_[Na64Sn8Sb32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.9331] _cell_length_b [14.9331] _cell_length_c [14.9331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Na8SnSb4] _chemical_formula_sum '[Na64 Sn8 Sb32]' _cell_volume [3330.0556] _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 48 0.0000 0.0000 0.2703 1 Na Na1 16 0.1250 0.1250 0.1250 1 Sn Sn2 8 0.0000 0.0000 0.0000 1 Sb Sb3 32 0.1115 0.3885 0.6115 1 ]
0.2684947362945749
Ricci_MP
Na8SnSb4
15.1593
15.1746
15.0407
13.981
mp-3138
1
129940616594509.08
371448634567748.3
728934970735409.8
1225334472577895.2
data_[Na64Sn8Sb32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.9331] _cell_length_b [14.9331] _cell_length_c [14.9331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Na8SnSb4] _chemical_formula_sum '[Na64 Sn8 Sb32]' _cell_volume [3330.0556] _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 48 0.0000 0.0000 0.2703 1 Na Na1 16 0.1250 0.1250 0.1250 1 Sn Sn2 8 0.0000 0.0000 0.0000 1 Sb Sb3 32 0.1115 0.3885 0.6115 1 ]
0.2684947362945749
Ricci_MP
Na8SnSb4
14.1137
14.5699
14.8627
15.0883
mp-3142
0
576030382785043.0
495782731906231.1
410266996740079.25
318350142051295.25
data_[Ca4N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [7.8211] _cell_length_b [7.8211] _cell_length_c [7.8211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Ca(NO3)2] _chemical_formula_sum '[Ca4 N8 O24]' _cell_volume [478.4209] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 N N1 8 0.1631 0.6631 0.8369 1 O O2 24 0.0347 0.7460 0.2989 1 ]
3.62220254544811
Ricci_MP
Ca(NO3)2
14.7604
14.6953
14.6131
14.5029
mp-3142
1
211708270495456.84
164266020680097.12
134457340817599.05
105263592743646.69
data_[Ca4N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [7.8211] _cell_length_b [7.8211] _cell_length_c [7.8211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Ca(NO3)2] _chemical_formula_sum '[Ca4 N8 O24]' _cell_volume [478.4209] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 N N1 8 0.1631 0.6631 0.8369 1 O O2 24 0.0347 0.7460 0.2989 1 ]
3.62220254544811
Ricci_MP
Ca(NO3)2
14.3257
14.2155
14.1286
14.0223
mp-3143
0
483436173435281.5
596091840682840.4
578729764312403.9
491448640242954.3
data_[Na8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7103] _cell_length_b [9.0605] _cell_length_c [7.0275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Na2SO4] _chemical_formula_sum '[Na8 S4 O16]' _cell_volume [363.5880] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1852 0.2500 1 Na Na1 4 0.0000 0.5000 0.0000 1 S S2 4 0.0000 0.1516 0.7500 1 O O3 8 0.0000 0.2462 0.5777 1 O O4 8 0.2134 0.0543 0.7500 1 ]
4.96380540389769
Ricci_MP
Na2SO4
14.6843
14.7753
14.7625
14.6915
mp-3143
1
267801514307878.03
636190554209361.1
1050901994453555.6
1669468584650372.8
data_[Na8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7103] _cell_length_b [9.0605] _cell_length_c [7.0275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Na2SO4] _chemical_formula_sum '[Na8 S4 O16]' _cell_volume [363.5880] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1852 0.2500 1 Na Na1 4 0.0000 0.5000 0.0000 1 S S2 4 0.0000 0.1516 0.7500 1 O O3 8 0.0000 0.2462 0.5777 1 O O4 8 0.2134 0.0543 0.7500 1 ]
4.96380540389769
Ricci_MP
Na2SO4
14.4278
14.8036
15.0216
15.2226
mp-3151
0
772196202940719.0
792173856173082.1
771200387991174.0
719004693695611.6
data_[Li24Ta8O32] 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 [C2/c] _cell_length_a [8.5920] _cell_length_b [8.6035] _cell_length_c [9.3992] _cell_angle_alpha [90.0000] _cell_angle_beta [116.9529] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li3TaO4] _chemical_formula_sum '[Li24 Ta8 O32]' _cell_volume [619.3314] _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 [ Li Li0 8 0.0419 0.3971 0.6251 1 Li Li1 8 0.1815 0.1240 0.8644 1 Li Li2 8 0.1874 0.3802 0.3854 1 Ta Ta3 8 0.0790 0.1408 0.1248 1 O O4 8 0.0574 0.1096 0.6116 1 O O5 8 0.0601 0.3614 0.1175 1 O O6 8 0.1649 0.1233 0.3616 1 O O7 8 0.1966 0.3752 0.8675 1 ]
4.539498295368711
Ricci_MP
Li3TaO4
14.8877
14.8988
14.8872
14.8567
mp-3151
1
754729623545942.4
901016147166417.2
866016732143723.1
767267690136273.9
data_[Li24Ta8O32] 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 [C2/c] _cell_length_a [8.5920] _cell_length_b [8.6035] _cell_length_c [9.3992] _cell_angle_alpha [90.0000] _cell_angle_beta [116.9529] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li3TaO4] _chemical_formula_sum '[Li24 Ta8 O32]' _cell_volume [619.3314] _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 [ Li Li0 8 0.0419 0.3971 0.6251 1 Li Li1 8 0.1815 0.1240 0.8644 1 Li Li2 8 0.1874 0.3802 0.3854 1 Ta Ta3 8 0.0790 0.1408 0.1248 1 O O4 8 0.0574 0.1096 0.6116 1 O O5 8 0.0601 0.3614 0.1175 1 O O6 8 0.1649 0.1233 0.3616 1 O O7 8 0.1966 0.3752 0.8675 1 ]
4.539498295368711
Ricci_MP
Li3TaO4
14.8778
14.9547
14.9375
14.8849
mp-3153
0
49574277952918.48
42301085823666.77
39520876864336.02
38669538860512.66
data_[Na16Ge36O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [15.2487] _cell_length_b [15.2487] _cell_length_c [7.5109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [Na4Ge9O20] _chemical_formula_sum '[Na16 Ge36 O80]' _cell_volume [1746.4540] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 16 0.0866 0.3056 0.2948 1 Ge Ge1 16 0.0316 0.0954 0.3657 1 Ge Ge2 16 0.1372 0.2970 0.8253 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 O O4 16 0.0257 0.2954 0.8844 1 O O5 16 0.0276 0.0804 0.6220 1 O O6 16 0.0387 0.0926 0.1188 1 O O7 16 0.1411 0.1551 0.3791 1 O O8 16 0.1776 0.1893 0.7838 1 ]
3.0508995413074103
Ricci_MP
Na4Ge9O20
13.6953
13.6264
13.5968
13.5874
mp-3153
1
195752203275079.2
515411135774149.94
905381450538196.8
1491971386851195.0
data_[Na16Ge36O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [15.2487] _cell_length_b [15.2487] _cell_length_c [7.5109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [Na4Ge9O20] _chemical_formula_sum '[Na16 Ge36 O80]' _cell_volume [1746.4540] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 16 0.0866 0.3056 0.2948 1 Ge Ge1 16 0.0316 0.0954 0.3657 1 Ge Ge2 16 0.1372 0.2970 0.8253 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 O O4 16 0.0257 0.2954 0.8844 1 O O5 16 0.0276 0.0804 0.6220 1 O O6 16 0.0387 0.0926 0.1188 1 O O7 16 0.1411 0.1551 0.3791 1 O O8 16 0.1776 0.1893 0.7838 1 ]
3.0508995413074103
Ricci_MP
Na4Ge9O20
14.2917
14.7122
14.9568
15.1738
mp-3154
0
578363350152691.6
567657327509006.5
531972441819329.75
484152357116728.0
data_[Sm12Sb20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [11.0541] _cell_length_b [11.0541] _cell_length_c [11.0541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Sm3Sb5O12] _chemical_formula_sum '[Sm12 Sb20 O48]' _cell_volume [1350.7446] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 12 0.0000 0.2500 0.5000 1 Sb Sb1 12 0.0000 0.0000 0.2820 1 Sb Sb2 8 0.2455 0.2455 0.7545 1 O O3 24 0.0999 0.0999 0.6067 1 O O4 24 0.1378 0.1378 0.3368 1 ]
3.13699635984045
Ricci_MP
Sm3Sb5O12
14.7622
14.7541
14.7259
14.685
mp-3154
1
841078310440469.1
808293033981999.0
763708006470241.0
695137187689102.1
data_[Sm12Sb20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [11.0541] _cell_length_b [11.0541] _cell_length_c [11.0541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Sm3Sb5O12] _chemical_formula_sum '[Sm12 Sb20 O48]' _cell_volume [1350.7446] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 12 0.0000 0.2500 0.5000 1 Sb Sb1 12 0.0000 0.0000 0.2820 1 Sb Sb2 8 0.2455 0.2455 0.7545 1 O O3 24 0.0999 0.0999 0.6067 1 O O4 24 0.1378 0.1378 0.3368 1 ]
3.13699635984045
Ricci_MP
Sm3Sb5O12
14.9248
14.9076
14.8829
14.8421
mp-3159
0
1782091473714003.2
1720460462136040.2
1667903208775746.8
1627371368443244.2
data_[Al4Cd2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.8792] _cell_length_b [5.8792] _cell_length_c [10.8831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Al2CdSe4] _chemical_formula_sum '[Al4 Cd2 Se8]' _cell_volume [376.1804] _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 [ Al Al0 2 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.7500 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Se Se3 8 0.2299 0.7691 0.3631 1 ]
1.9964992338082
Ricci_MP
Al2CdSe4
15.2509
15.2356
15.2222
15.2115
mp-3159
1
96456794119158.3
270419232191331.75
519547231362625.44
1039729885765996.6
data_[Al4Cd2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.8792] _cell_length_b [5.8792] _cell_length_c [10.8831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Al2CdSe4] _chemical_formula_sum '[Al4 Cd2 Se8]' _cell_volume [376.1804] _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 [ Al Al0 2 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.7500 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Se Se3 8 0.2299 0.7691 0.3631 1 ]
1.9964992338082
Ricci_MP
Al2CdSe4
13.9843
14.432
14.7156
15.0169
mp-3160
0
125506025763717.5
92600616897954.12
79534570555942.1
73397195811344.58
data_[Pr16Si16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_1] _cell_length_a [6.8582] _cell_length_b [6.8582] _cell_length_c [24.9601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [76] _chemical_formula_structural [Pr2Si2O7] _chemical_formula_sum '[Pr16 Si16 O56]' _cell_volume [1173.9826] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0831 0.3413 0.2452 1 Pr Pr1 4 0.1307 0.7586 0.1332 1 Pr Pr2 4 0.1673 0.4771 0.8915 1 Pr Pr3 4 0.2255 0.7064 0.4947 1 Si Si4 4 0.0171 0.2869 0.1140 1 Si Si5 4 0.1452 0.2401 0.5087 1 Si Si6 4 0.2670 0.3746 0.0140 1 Si Si7 4 0.3067 0.6038 0.3572 1 O O8 4 0.0149 0.5486 0.6602 1 O O9 4 0.0455 0.8397 0.0403 1 O O10 4 0.0614 0.7237 0.2338 1 O O11 4 0.1089 0.3914 0.4585 1 O O12 4 0.1207 0.8376 0.8884 1 O O13 4 0.1245 0.4243 0.0662 1 O O14 4 0.1325 0.2373 0.9737 1 O O15 4 0.1390 0.4425 0.3382 1 O O16 4 0.1836 0.7946 0.5881 1 O O17 4 0.1982 0.7602 0.3970 1 O O18 4 0.2370 0.5496 0.7829 1 O O19 4 0.2786 0.3763 0.5508 1 O O20 4 0.3288 0.5704 0.9822 1 O O21 4 0.4803 0.5146 0.1320 1 ]
4.83840174137888
Ricci_MP
Pr2Si2O7
14.0987
13.9666
13.9006
13.8657
mp-3160
1
254501737530656.97
497636810062451.1
691949341106624.4
804786982418414.1
data_[Pr16Si16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_1] _cell_length_a [6.8582] _cell_length_b [6.8582] _cell_length_c [24.9601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [76] _chemical_formula_structural [Pr2Si2O7] _chemical_formula_sum '[Pr16 Si16 O56]' _cell_volume [1173.9826] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0831 0.3413 0.2452 1 Pr Pr1 4 0.1307 0.7586 0.1332 1 Pr Pr2 4 0.1673 0.4771 0.8915 1 Pr Pr3 4 0.2255 0.7064 0.4947 1 Si Si4 4 0.0171 0.2869 0.1140 1 Si Si5 4 0.1452 0.2401 0.5087 1 Si Si6 4 0.2670 0.3746 0.0140 1 Si Si7 4 0.3067 0.6038 0.3572 1 O O8 4 0.0149 0.5486 0.6602 1 O O9 4 0.0455 0.8397 0.0403 1 O O10 4 0.0614 0.7237 0.2338 1 O O11 4 0.1089 0.3914 0.4585 1 O O12 4 0.1207 0.8376 0.8884 1 O O13 4 0.1245 0.4243 0.0662 1 O O14 4 0.1325 0.2373 0.9737 1 O O15 4 0.1390 0.4425 0.3382 1 O O16 4 0.1836 0.7946 0.5881 1 O O17 4 0.1982 0.7602 0.3970 1 O O18 4 0.2370 0.5496 0.7829 1 O O19 4 0.2786 0.3763 0.5508 1 O O20 4 0.3288 0.5704 0.9822 1 O O21 4 0.4803 0.5146 0.1320 1 ]
4.83840174137888
Ricci_MP
Pr2Si2O7
14.4057
14.6969
14.8401
14.9057
mp-3161
0
2015859011664152.0
3565624119350363.5
4250115467371296.0
3711860087794950.5
data_[Li4Al4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9385] _cell_length_b [5.9385] _cell_length_c [5.9385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAlSi] _chemical_formula_sum '[Li4 Al4 Si4]' _cell_volume [209.4210] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.2500 0.2500 0.2500 1 ]
0.12469616653845
Ricci_MP
LiAlSi
15.3045
15.5521
15.6284
15.5696
mp-3161
1
717369954149664.4
1549509711297656.2
1840903545021924.0
1058196649497970.4
data_[Li4Al4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9385] _cell_length_b [5.9385] _cell_length_c [5.9385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAlSi] _chemical_formula_sum '[Li4 Al4 Si4]' _cell_volume [209.4210] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.2500 0.2500 0.2500 1 ]
0.12469616653845
Ricci_MP
LiAlSi
14.8557
15.1902
15.265
15.0246
mp-3163
0
1458945441159668.8
1917089920069900.8
2043827186202479.2
1070166944750200.0
data_[Ba1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1886] _cell_length_b [4.1886] _cell_length_c [4.1886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaSnO3] _chemical_formula_sum '[Ba1 Sn1 O3]' _cell_volume [73.4881] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
0.37840150395716
Ricci_MP
BaSnO3
15.164
15.2826
15.3104
15.0295
mp-3163
1
102698138372034.8
219724073481244.0
409622239176525.75
790900108331651.9
data_[Ba1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1886] _cell_length_b [4.1886] _cell_length_c [4.1886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaSnO3] _chemical_formula_sum '[Ba1 Sn1 O3]' _cell_volume [73.4881] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
0.37840150395716
Ricci_MP
BaSnO3
14.0116
14.3419
14.6124
14.8981
mp-3164
0
379816612869014.0
343836603296546.2
321600978283460.25
296267295305539.3
data_[Ba4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0183] _cell_length_b [5.5570] _cell_length_c [7.2771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaSO4] _chemical_formula_sum '[Ba4 S4 O16]' _cell_volume [364.6839] _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 0.1857 0.2500 0.6566 1 S S1 4 0.0617 0.2500 0.1904 1 O O2 8 0.0800 0.0313 0.3103 1 O O3 4 0.0883 0.7500 0.8910 1 O O4 4 0.1811 0.2500 0.0490 1 ]
5.95069426804024
Ricci_MP
BaSO4
14.5796
14.5364
14.5073
14.4717
mp-3164
1
255995935629423.25
615836351568560.1
987728980297257.4
1472092231987348.8
data_[Ba4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0183] _cell_length_b [5.5570] _cell_length_c [7.2771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaSO4] _chemical_formula_sum '[Ba4 S4 O16]' _cell_volume [364.6839] _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 0.1857 0.2500 0.6566 1 S S1 4 0.0617 0.2500 0.1904 1 O O2 8 0.0800 0.0313 0.3103 1 O O3 4 0.0883 0.7500 0.8910 1 O O4 4 0.1811 0.2500 0.0490 1 ]
5.95069426804024
Ricci_MP
BaSO4
14.4082
14.7895
14.9946
15.1679
mp-3165
0
75203509910511.34
56666923974160.48
24488377671380.64
21692041443809.77
data_[Rb2Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.7629] _cell_length_b [4.7629] _cell_length_c [8.6873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [RbMnSb] _chemical_formula_sum '[Rb2 Mn2 Sb2]' _cell_volume [197.0726] _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 [ Rb Rb0 2 0.0000 0.5000 0.3435 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.8263 1 ]
0.0
Ricci_MP
RbMnSb
13.8762
13.7533
13.389
13.3363
mp-3165
1
86878407102739.8
68356442221310.66
33658865799938.5
20104532849795.758
data_[Rb2Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.7629] _cell_length_b [4.7629] _cell_length_c [8.6873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [RbMnSb] _chemical_formula_sum '[Rb2 Mn2 Sb2]' _cell_volume [197.0726] _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 [ Rb Rb0 2 0.0000 0.5000 0.3435 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.8263 1 ]
0.0
Ricci_MP
RbMnSb
13.9389
13.8348
13.5271
13.3033
mp-3167
0
1414359043776037.0
2453390793093484.5
2980339780031005.0
2977451623521722.5
data_[Hg4Ge2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.8277] _cell_length_b [5.8277] _cell_length_c [11.6944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Hg2GeSe4] _chemical_formula_sum '[Hg4 Ge2 Se8]' _cell_volume [397.1647] _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 [ Hg Hg0 2 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.7500 1 Ge Ge2 2 0.0000 0.5000 0.2500 1 Se Se3 8 0.1936 0.2421 0.1203 1 ]
0.42799425104201
Ricci_MP
Hg2GeSe4
15.1506
15.3898
15.4743
15.4738
mp-3167
1
49987500764137.0
153088147693333.47
316180056166357.7
716618085747069.5
data_[Hg4Ge2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.8277] _cell_length_b [5.8277] _cell_length_c [11.6944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Hg2GeSe4] _chemical_formula_sum '[Hg4 Ge2 Se8]' _cell_volume [397.1647] _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 [ Hg Hg0 2 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.7500 1 Ge Ge2 2 0.0000 0.5000 0.2500 1 Se Se3 8 0.1936 0.2421 0.1203 1 ]
0.42799425104201
Ricci_MP
Hg2GeSe4
13.6989
14.1849
14.4999
14.8553
mp-3172
0
2290652726977824.5
2041175102668136.8
1239464335181943.5
433956966757351.2
data_[Ag24Au8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_132] _cell_length_a [10.1392] _cell_length_b [10.1392] _cell_length_c [10.1392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [214] _chemical_formula_structural [Ag3AuSe2] _chemical_formula_sum '[Ag24 Au8 Se16]' _cell_volume [1042.3588] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 24 0.0000 0.2500 0.3719 1 Au Au1 8 0.1250 0.1250 0.1250 1 Se Se2 16 0.0176 0.4824 0.5176 1 ]
0.02609571712174
Ricci_MP
Ag3AuSe2
15.36
15.3099
15.0932
14.6374
mp-3172
1
60266983514747.24
186404194930190.16
364444335740530.4
571181650859277.0
data_[Ag24Au8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_132] _cell_length_a [10.1392] _cell_length_b [10.1392] _cell_length_c [10.1392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [214] _chemical_formula_structural [Ag3AuSe2] _chemical_formula_sum '[Ag24 Au8 Se16]' _cell_volume [1042.3588] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 24 0.0000 0.2500 0.3719 1 Au Au1 8 0.1250 0.1250 0.1250 1 Se Se2 16 0.0176 0.4824 0.5176 1 ]
0.02609571712174
Ricci_MP
Ag3AuSe2
13.7801
14.2705
14.5616
14.7568
mp-3180
0
346111876326717.94
370253147554355.9
297238771225715.8
269355544976457.4
data_[Ta8Te8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2422] _cell_length_b [7.6672] _cell_length_c [14.9667] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ta2Te2O9] _chemical_formula_sum '[Ta8 Te8 O36]' _cell_volume [811.7280] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0538 0.1988 0.9317 1 Ta Ta1 4 0.3638 0.0045 0.5969 1 Te Te2 4 0.1312 0.6285 0.8139 1 Te Te3 4 0.4566 0.0661 0.8287 1 O O4 4 0.1014 0.5885 0.6867 1 O O5 4 0.1130 0.1063 0.3486 1 O O6 4 0.1706 0.6671 0.0533 1 O O7 4 0.2098 0.1958 0.5394 1 O O8 4 0.2717 0.0592 0.7160 1 O O9 4 0.2803 0.0641 0.9059 1 O O10 4 0.4007 0.6519 0.8319 1 O O11 4 0.4870 0.1904 0.3297 1 O O12 2 0.0000 0.0000 0.0000 1 O O13 2 0.5000 0.0000 0.5000 1 ]
3.20449419750518
Ricci_MP
Ta2Te2O9
14.5392
14.5685
14.4731
14.4303
mp-3180
1
743674821469708.9
971310171358068.4
1041073863742945.6
887412641926990.5
data_[Ta8Te8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2422] _cell_length_b [7.6672] _cell_length_c [14.9667] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ta2Te2O9] _chemical_formula_sum '[Ta8 Te8 O36]' _cell_volume [811.7280] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0538 0.1988 0.9317 1 Ta Ta1 4 0.3638 0.0045 0.5969 1 Te Te2 4 0.1312 0.6285 0.8139 1 Te Te3 4 0.4566 0.0661 0.8287 1 O O4 4 0.1014 0.5885 0.6867 1 O O5 4 0.1130 0.1063 0.3486 1 O O6 4 0.1706 0.6671 0.0533 1 O O7 4 0.2098 0.1958 0.5394 1 O O8 4 0.2717 0.0592 0.7160 1 O O9 4 0.2803 0.0641 0.9059 1 O O10 4 0.4007 0.6519 0.8319 1 O O11 4 0.4870 0.1904 0.3297 1 O O12 2 0.0000 0.0000 0.0000 1 O O13 2 0.5000 0.0000 0.5000 1 ]
3.20449419750518
Ricci_MP
Ta2Te2O9
14.8714
14.9874
15.0175
14.9481
mp-3182
0
405802324441566.5
745122765253188.8
1002429976847260.6
1276691024871506.5
data_[Th3B2C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.7263] _cell_length_b [3.7945] _cell_length_c [9.2449] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9960] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Th3B2C3] _chemical_formula_sum '[Th3 B2 C3]' _cell_volume [128.7341] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.3761 0.5000 0.6971 1 Th Th1 1 0.0000 0.0000 0.0000 1 B B2 2 0.1447 0.0000 0.4409 1 C C3 2 0.1187 0.0000 0.2759 1 C C4 1 0.5000 0.5000 0.0000 1 ]
0.0
Ricci_MP
Th3B2C3
14.6083
14.8722
15.0011
15.1061
mp-3182
1
390285794364571.8
744600117480682.6
1006667185159033.6
1277759738584329.2
data_[Th3B2C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.7263] _cell_length_b [3.7945] _cell_length_c [9.2449] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9960] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Th3B2C3] _chemical_formula_sum '[Th3 B2 C3]' _cell_volume [128.7341] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.3761 0.5000 0.6971 1 Th Th1 1 0.0000 0.0000 0.0000 1 B B2 2 0.1447 0.0000 0.4409 1 C C3 2 0.1187 0.0000 0.2759 1 C C4 1 0.5000 0.5000 0.0000 1 ]
0.0
Ricci_MP
Th3B2C3
14.5914
14.8719
15.0029
15.1064
mp-3187
0
995866542657266.0
1574758922245100.8
1843526241737549.5
1924199833874418.5
data_[Ba4Ce4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3036] _cell_length_b [8.8850] _cell_length_c [6.2869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaCeO3] _chemical_formula_sum '[Ba4 Ce4 O12]' _cell_volume [352.1135] _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 0.0234 0.7500 0.5061 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2214 0.0407 0.2777 1 O O3 4 0.0179 0.2500 0.9243 1 ]
2.22069382543074
Ricci_MP
BaCeO3
14.9982
15.1972
15.2656
15.2843
mp-3187
1
55608065181349.28
88670800112539.5
112856435437611.36
132782105447050.08
data_[Ba4Ce4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3036] _cell_length_b [8.8850] _cell_length_c [6.2869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaCeO3] _chemical_formula_sum '[Ba4 Ce4 O12]' _cell_volume [352.1135] _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 0.0234 0.7500 0.5061 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2214 0.0407 0.2777 1 O O3 4 0.0179 0.2500 0.9243 1 ]
2.22069382543074
Ricci_MP
BaCeO3
13.7451
13.9478
14.0525
14.1231
mp-3188
0
523479453939641.2
1053375081207002.0
1355253517449319.0
1274465403167583.8
data_[Zn2Sb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [4.7512] _cell_length_b [4.7512] _cell_length_c [9.4206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Zn(SbO3)2] _chemical_formula_sum '[Zn2 Sb4 O12]' _cell_volume [212.6551] _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 [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.3322 1 O O2 8 0.1986 0.8014 0.1729 1 O O3 4 0.1884 0.8116 0.5000 1 ]
0.54220042910243
Ricci_MP
Zn(SbO3)2
14.7189
15.0226
15.132
15.1053
mp-3188
1
116366417952389.2
287931685687261.7
543350176929393.8
1020138802972410.6
data_[Zn2Sb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [4.7512] _cell_length_b [4.7512] _cell_length_c [9.4206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Zn(SbO3)2] _chemical_formula_sum '[Zn2 Sb4 O12]' _cell_volume [212.6551] _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 [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.3322 1 O O2 8 0.1986 0.8014 0.1729 1 O O3 4 0.1884 0.8116 0.5000 1 ]
0.54220042910243
Ricci_MP
Zn(SbO3)2
14.0658
14.4593
14.7351
15.0087
mp-3193
0
374854249534249.9
369818480234342.8
354557220151264.7
320867088624710.7
data_[Na8Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2213] _cell_length_b [4.9206] _cell_length_c [12.4656] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2Si2O5] _chemical_formula_sum '[Na8 Si8 O20]' _cell_volume [488.7897] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1353 0.7264 0.9717 1 Na Na1 4 0.3793 0.2461 0.4425 1 Si Si2 4 0.0275 0.6884 0.6826 1 Si Si3 4 0.4032 0.7081 0.2772 1 O O4 4 0.0145 0.1367 0.2145 1 O O5 4 0.0933 0.2485 0.9360 1 O O6 4 0.2256 0.7468 0.6809 1 O O7 4 0.3914 0.7301 0.9012 1 O O8 4 0.4552 0.1157 0.7678 1 ]
4.45229941578934
Ricci_MP
Na2Si2O5
14.5739
14.568
14.5497
14.5063
mp-3193
1
244109033394357.1
588001265155842.6
972478428130192.0
1534931196911545.2
data_[Na8Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2213] _cell_length_b [4.9206] _cell_length_c [12.4656] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2Si2O5] _chemical_formula_sum '[Na8 Si8 O20]' _cell_volume [488.7897] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1353 0.7264 0.9717 1 Na Na1 4 0.3793 0.2461 0.4425 1 Si Si2 4 0.0275 0.6884 0.6826 1 Si Si3 4 0.4032 0.7081 0.2772 1 O O4 4 0.0145 0.1367 0.2145 1 O O5 4 0.0933 0.2485 0.9360 1 O O6 4 0.2256 0.7468 0.6809 1 O O7 4 0.3914 0.7301 0.9012 1 O O8 4 0.4552 0.1157 0.7678 1 ]
4.45229941578934
Ricci_MP
Na2Si2O5
14.3876
14.7694
14.9879
15.1861
mp-3195
0
349261549856272.06
746286026160233.0
1079797961804981.6
1141226568939358.5
data_[Sr22Cd12Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [33.3627] _cell_length_b [4.8305] _cell_length_c [12.7622] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9235] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr11(CdSb2)6] _chemical_formula_sum '[Sr22 Cd12 Sb24]' _cell_volume [1933.6475] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0190 0.0000 0.6811 1 Sr Sr1 4 0.1136 0.0000 0.5061 1 Sr Sr2 4 0.1262 0.0000 0.0155 1 Sr Sr3 4 0.2006 0.0000 0.3431 1 Sr Sr4 4 0.2219 0.5000 0.8668 1 Sr Sr5 2 0.0000 0.0000 0.0000 1 Cd Cd6 4 0.0475 0.5000 0.2448 1 Cd Cd7 4 0.1004 0.5000 0.7451 1 Cd Cd8 4 0.2191 0.0000 0.6666 1 Sb Sb9 4 0.0430 0.5000 0.5004 1 Sb Sb10 4 0.0466 0.5000 0.8844 1 Sb Sb11 4 0.0901 0.0000 0.2327 1 Sb Sb12 4 0.1500 0.0000 0.7836 1 Sb Sb13 4 0.1908 0.5000 0.5296 1 Sb Sb14 4 0.2048 0.5000 0.1348 1 ]
0.31309418269316
Ricci_MP
Sr11(CdSb2)6
14.5432
14.8729
15.0333
15.0574
mp-3195
1
693470989445305.4
1182208180373674.5
1473714930650085.0
1442536050436518.2
data_[Sr22Cd12Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [33.3627] _cell_length_b [4.8305] _cell_length_c [12.7622] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9235] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr11(CdSb2)6] _chemical_formula_sum '[Sr22 Cd12 Sb24]' _cell_volume [1933.6475] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0190 0.0000 0.6811 1 Sr Sr1 4 0.1136 0.0000 0.5061 1 Sr Sr2 4 0.1262 0.0000 0.0155 1 Sr Sr3 4 0.2006 0.0000 0.3431 1 Sr Sr4 4 0.2219 0.5000 0.8668 1 Sr Sr5 2 0.0000 0.0000 0.0000 1 Cd Cd6 4 0.0475 0.5000 0.2448 1 Cd Cd7 4 0.1004 0.5000 0.7451 1 Cd Cd8 4 0.2191 0.0000 0.6666 1 Sb Sb9 4 0.0430 0.5000 0.5004 1 Sb Sb10 4 0.0466 0.5000 0.8844 1 Sb Sb11 4 0.0901 0.0000 0.2327 1 Sb Sb12 4 0.1500 0.0000 0.7836 1 Sb Sb13 4 0.1908 0.5000 0.5296 1 Sb Sb14 4 0.2048 0.5000 0.1348 1 ]
0.31309418269316
Ricci_MP
Sr11(CdSb2)6
14.841
15.0727
15.1684
15.1591
mp-3196
0
946885999710146.8
1062595593807413.6
1013323319437648.4
912384154089628.6
data_[Nd4Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6159] _cell_length_b [7.8017] _cell_length_c [5.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NdGaO3] _chemical_formula_sum '[Nd4 Ga4 O12]' _cell_volume [239.7124] _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 0.0518 0.2500 0.4869 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2071 0.5468 0.7082 1 O O3 4 0.0228 0.7500 0.0874 1 ]
3.4559001729877203
Ricci_MP
NdGaO3
14.9763
15.0264
15.0057
14.9602
mp-3196
1
235322749495012.62
583418999808377.0
989972621858660.0
1620867803611261.0
data_[Nd4Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6159] _cell_length_b [7.8017] _cell_length_c [5.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NdGaO3] _chemical_formula_sum '[Nd4 Ga4 O12]' _cell_volume [239.7124] _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 0.0518 0.2500 0.4869 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2071 0.5468 0.7082 1 O O3 4 0.0228 0.7500 0.0874 1 ]
3.4559001729877203
Ricci_MP
NdGaO3
14.3717
14.766
14.9956
15.2097
mp-3197
0
83804467665202.02
168350441811639.28
341831947374524.1
526123197342521.5
data_[Tb3Al3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1515] _cell_length_b [7.1515] _cell_length_c [4.1083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TbAlPd] _chemical_formula_sum '[Tb3 Al3 Pd3]' _cell_volume [181.9650] _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 [ Tb Tb0 3 0.0000 0.5829 0.5000 1 Al Al1 3 0.0000 0.2359 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
TbAlPd
13.9233
14.2262
14.5338
14.7211
mp-3197
1
97968120496636.23
172046396367757.75
345541426506614.0
537366777196830.5
data_[Tb3Al3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1515] _cell_length_b [7.1515] _cell_length_c [4.1083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TbAlPd] _chemical_formula_sum '[Tb3 Al3 Pd3]' _cell_volume [181.9650] _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 [ Tb Tb0 3 0.0000 0.5829 0.5000 1 Al Al1 3 0.0000 0.2359 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
TbAlPd
13.9911
14.2356
14.5385
14.7303
mp-3200
0
2236546642913844.0
2783628530503993.0
2822720044512441.0
2592737531441479.5
data_[Lu16Ti16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.0431] _cell_length_b [10.0431] _cell_length_c [10.0431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Lu2Ti2O7] _chemical_formula_sum '[Lu16 Ti16 O56]' _cell_volume [1012.9925] _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 [ Lu Lu0 16 0.1250 0.1250 0.6250 1 Ti Ti1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2085 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.5190938608395004
Ricci_MP
Lu2Ti2O7
15.3496
15.4446
15.4507
15.4138
mp-3200
1
381335206844514.06
796176256189109.6
1086577822778383.6
1169948308724028.8
data_[Lu16Ti16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.0431] _cell_length_b [10.0431] _cell_length_c [10.0431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Lu2Ti2O7] _chemical_formula_sum '[Lu16 Ti16 O56]' _cell_volume [1012.9925] _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 [ Lu Lu0 16 0.1250 0.1250 0.6250 1 Ti Ti1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2085 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.5190938608395004
Ricci_MP
Lu2Ti2O7
14.5813
14.901
15.0361
15.0682
mp-3203
0
603380311701713.0
1059238079728761.6
1287070840178786.2
1326003282714949.8
data_[Nd2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.2817] _cell_length_b [5.6642] _cell_length_c [5.4720] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8238] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [NdTaO4] _chemical_formula_sum '[Nd2 Ta2 O8]' _cell_volume [162.5433] _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 0.2349 0.7500 1 Ta Ta1 2 0.5000 0.3137 0.2500 1 O O2 4 0.2555 0.0948 0.1109 1 O O3 4 0.2751 0.4373 0.4927 1 ]
3.92839864233276
Ricci_MP
NdTaO4
14.7806
15.025
15.1096
15.1225
mp-3203
1
873615381951580.4
1273416088859211.8
1477336046413756.2
1530540201855482.8
data_[Nd2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.2817] _cell_length_b [5.6642] _cell_length_c [5.4720] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8238] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [NdTaO4] _chemical_formula_sum '[Nd2 Ta2 O8]' _cell_volume [162.5433] _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 0.2349 0.7500 1 Ta Ta1 2 0.5000 0.3137 0.2500 1 O O2 4 0.2555 0.0948 0.1109 1 O O3 4 0.2751 0.4373 0.4927 1 ]
3.92839864233276
Ricci_MP
NdTaO4
14.9413
15.105
15.1695
15.1848
mp-3204
0
49189924678509.97
75126706553932.86
94526532585594.36
108229055953427.05
data_[Yb4Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2364] _cell_length_b [4.5493] _cell_length_c [8.1980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbSnPd] _chemical_formula_sum '[Yb4 Sn4 Pd4]' _cell_volume [269.8863] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0285 0.2500 0.6820 1 Sn Sn1 4 0.1575 0.2500 0.0649 1 Pd Pd2 4 0.2254 0.7500 0.8805 1 ]
0.0
Ricci_MP
YbSnPd
13.6919
13.8758
13.9756
14.0343
mp-3204
1
37628207436634.71
62081799817018.79
77601726027817.89
86000365177341.52
data_[Yb4Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2364] _cell_length_b [4.5493] _cell_length_c [8.1980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbSnPd] _chemical_formula_sum '[Yb4 Sn4 Pd4]' _cell_volume [269.8863] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0285 0.2500 0.6820 1 Sn Sn1 4 0.1575 0.2500 0.0649 1 Pd Pd2 4 0.2254 0.7500 0.8805 1 ]
0.0
Ricci_MP
YbSnPd
13.5755
13.793
13.8899
13.9345
mp-3205
0
985012087573114.0
1605985472782697.2
2026304310212798.0
2391857161158026.5
data_[Ca2C2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.9612] _cell_length_b [5.1407] _cell_length_c [4.3433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CaCO3] _chemical_formula_sum '[Ca2 C2 O6]' _cell_volume [110.7698] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.3925 1 C C1 2 0.0000 0.0000 0.9898 1 O O2 4 0.2290 0.0000 0.1303 1 O O3 2 0.0000 0.0000 0.6877 1 ]
4.25700331382612
Ricci_MP
CaCO3
14.9934
15.2057
15.3067
15.3787
mp-3205
1
1304059003003154.5
1695316558917369.2
1898125395036751.2
2037071201744748.0
data_[Ca2C2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.9612] _cell_length_b [5.1407] _cell_length_c [4.3433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CaCO3] _chemical_formula_sum '[Ca2 C2 O6]' _cell_volume [110.7698] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.3925 1 C C1 2 0.0000 0.0000 0.9898 1 O O2 4 0.2290 0.0000 0.1303 1 O O3 2 0.0000 0.0000 0.6877 1 ]
4.25700331382612
Ricci_MP
CaCO3
15.1153
15.2293
15.2783
15.309
mp-3207
0
206498777049837.6
471588368194418.8
785267940816904.9
1318921874256210.2
data_[Sr2Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1929] _cell_length_b [4.1929] _cell_length_c [10.2989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(NiGe)2] _chemical_formula_sum '[Sr2 Ni4 Ge4]' _cell_volume [181.0619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3598 1 ]
0.0
Ricci_MP
Sr(NiGe)2
14.3149
14.6736
14.895
15.1202
mp-3207
1
202016802197467.38
467399969280476.0
779803384991422.5
1306164815007192.2
data_[Sr2Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1929] _cell_length_b [4.1929] _cell_length_c [10.2989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(NiGe)2] _chemical_formula_sum '[Sr2 Ni4 Ge4]' _cell_volume [181.0619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3598 1 ]
0.0
Ricci_MP
Sr(NiGe)2
14.3054
14.6697
14.892
15.116
mp-3208
0
790671123309150.1
1152062769134169.8
1299825162514442.5
1357600400372058.2
data_[Zr2Ge2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8240] _cell_length_b [3.8240] _cell_length_c [9.3004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrGeTe] _chemical_formula_sum '[Zr2 Ge2 Te2]' _cell_volume [135.9965] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.7670 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.3650 1 ]
0.0
Ricci_MP
ZrGeTe
14.898
15.0615
15.1139
15.1328
mp-3208
1
62268195320253.84
169982511989034.2
286418228560649.25
521135643187496.25
data_[Zr2Ge2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8240] _cell_length_b [3.8240] _cell_length_c [9.3004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrGeTe] _chemical_formula_sum '[Zr2 Ge2 Te2]' _cell_volume [135.9965] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.7670 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.3650 1 ]
0.0
Ricci_MP
ZrGeTe
13.7943
14.2304
14.457
14.717
mp-3210
0
146149516946094.94
223968227711709.0
294642201949802.5
458248842312491.2
data_[Ca2Co4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8503] _cell_length_b [3.8503] _cell_length_c [9.5894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(CoP)2] _chemical_formula_sum '[Ca2 Co4 P4]' _cell_volume [142.1620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3691 1 ]
0.0
Ricci_MP
Ca(CoP)2
14.1648
14.3502
14.4693
14.6611
mp-3210
1
166116413721014.72
256376699406076.84
333251322415454.25
503042947957433.0
data_[Ca2Co4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8503] _cell_length_b [3.8503] _cell_length_c [9.5894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(CoP)2] _chemical_formula_sum '[Ca2 Co4 P4]' _cell_volume [142.1620] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3691 1 ]
0.0
Ricci_MP
Ca(CoP)2
14.2204
14.4089
14.5228
14.7016
mp-3211
0
1168418292453513.2
1683580991331273.8
1994178604489476.0
2285757515946118.0
data_[Nd2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9828] _cell_length_b [3.9828] _cell_length_c [6.8492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Nd2SO2] _chemical_formula_sum '[Nd2 S1 O2]' _cell_volume [94.0909] _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 [ Nd Nd0 2 0.3333 0.6667 0.2805 1 S S1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.6294 1 ]
2.8888965674969
Ricci_MP
Nd2SO2
15.0676
15.2262
15.2998
15.359
mp-3211
1
659760326679467.4
1296771792626555.2
1853553821179176.8
2500718404332356.5
data_[Nd2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9828] _cell_length_b [3.9828] _cell_length_c [6.8492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Nd2SO2] _chemical_formula_sum '[Nd2 S1 O2]' _cell_volume [94.0909] _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 [ Nd Nd0 2 0.3333 0.6667 0.2805 1 S S1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.6294 1 ]
2.8888965674969
Ricci_MP
Nd2SO2
14.8194
15.1129
15.268
15.3981
mp-3213
0
112194838329832.3
306789808993311.44
388547208491377.25
362905785828989.94
data_[La4Mn4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1633] _cell_length_b [17.7363] _cell_length_c [4.0269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaMnSi2] _chemical_formula_sum '[La4 Mn4 Si8]' _cell_volume [297.3565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1025 0.2500 1 Mn Mn1 4 0.0000 0.2492 0.7500 1 Si Si2 4 0.0000 0.3201 0.2500 1 Si Si3 4 0.0000 0.4638 0.2500 1 ]
0.0
Ricci_MP
LaMnSi2
14.05
14.4868
14.5894
14.5598
mp-3213
1
149149720832300.34
388838629512583.5
482613006703562.8
438962070436136.5
data_[La4Mn4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1633] _cell_length_b [17.7363] _cell_length_c [4.0269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaMnSi2] _chemical_formula_sum '[La4 Mn4 Si8]' _cell_volume [297.3565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1025 0.2500 1 Mn Mn1 4 0.0000 0.2492 0.7500 1 Si Si2 4 0.0000 0.3201 0.2500 1 Si Si3 4 0.0000 0.4638 0.2500 1 ]
0.0
Ricci_MP
LaMnSi2
14.1736
14.5898
14.6836
14.6424
mp-3216
0
1103601363970900.0
2107865428896600.8
2972508316665955.0
3892535263396733.5
data_[Li2Zr1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.2973] _cell_length_b [3.2973] _cell_length_c [5.4943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2ZrN2] _chemical_formula_sum '[Li2 Zr1 N2]' _cell_volume [51.7319] _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 [ Li Li0 2 0.3333 0.6667 0.6189 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 N N2 2 0.3333 0.6667 0.2241 1 ]
1.58080452827091
Ricci_MP
Li2ZrN2
15.0428
15.3238
15.4731
15.5902
mp-3216
1
1859036897760060.8
3105044467608737.0
3982660063135919.0
4833689441843343.0
data_[Li2Zr1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.2973] _cell_length_b [3.2973] _cell_length_c [5.4943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li2ZrN2] _chemical_formula_sum '[Li2 Zr1 N2]' _cell_volume [51.7319] _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 [ Li Li0 2 0.3333 0.6667 0.6189 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 N N2 2 0.3333 0.6667 0.2241 1 ]
1.58080452827091
Ricci_MP
Li2ZrN2
15.2693
15.4921
15.6002
15.6843