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c-bone
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ricci_pf

Dataset card Data Studio Files
xet
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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-3679
0
274965308815296.25
201028128411472.0
56328583238734.69
10676314413406.018
data_[Ni4Sb4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.9340] _cell_length_b [5.9340] _cell_length_c [5.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [NiSbS] _chemical_formula_sum '[Ni4 Sb4 S4]' _cell_volume [208.9491] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0204 0.0204 0.0204 1 Sb Sb1 4 0.1316 0.6316 0.8684 1 S S2 4 0.1187 0.8813 0.3813 1 ]
0.0
Ricci_MP
NiSbS
14.4393
14.3033
13.7507
13.0284
mp-3679
1
248565774419375.6
172697464901044.12
41733033192136.35
14549832169857.703
data_[Ni4Sb4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.9340] _cell_length_b [5.9340] _cell_length_c [5.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [NiSbS] _chemical_formula_sum '[Ni4 Sb4 S4]' _cell_volume [208.9491] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0204 0.0204 0.0204 1 Sb Sb1 4 0.1316 0.6316 0.8684 1 S S2 4 0.1187 0.8813 0.3813 1 ]
0.0
Ricci_MP
NiSbS
14.3954
14.2373
13.6205
13.1629
mp-3680
0
24729684240030.324
62447060063235.74
76498250279138.39
71991461713317.42
data_[Er8Fe56B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.7170] _cell_length_b [8.7170] _cell_length_c [11.8464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Er2Fe14B] _chemical_formula_sum '[Er8 Fe56 B4]' _cell_volume [900.1505] _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 0.1436 0.1436 0.0000 1 Er Er1 4 0.2333 0.2333 0.5000 1 Fe Fe2 16 0.0372 0.6415 0.1743 1 Fe Fe3 16 0.0660 0.7244 0.3741 1 Fe Fe4 8 0.0971 0.9029 0.1994 1 Fe Fe5 8 0.1830 0.1830 0.2541 1 Fe Fe6 4 0.0000 0.0000 0.3840 1 Fe Fe7 4 0.0000 0.5000 0.0000 1 B B8 4 0.1249 0.8751 0.5000 1 ]
0.0
Ricci_MP
Er2Fe14B
13.3932
13.7955
13.8837
13.8573
mp-3680
1
24145292160818.145
61952156855705.59
76333868259279.4
72310691474240.67
data_[Er8Fe56B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.7170] _cell_length_b [8.7170] _cell_length_c [11.8464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Er2Fe14B] _chemical_formula_sum '[Er8 Fe56 B4]' _cell_volume [900.1505] _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 0.1436 0.1436 0.0000 1 Er Er1 4 0.2333 0.2333 0.5000 1 Fe Fe2 16 0.0372 0.6415 0.1743 1 Fe Fe3 16 0.0660 0.7244 0.3741 1 Fe Fe4 8 0.0971 0.9029 0.1994 1 Fe Fe5 8 0.1830 0.1830 0.2541 1 Fe Fe6 4 0.0000 0.0000 0.3840 1 Fe Fe7 4 0.0000 0.5000 0.0000 1 B B8 4 0.1249 0.8751 0.5000 1 ]
0.0
Ricci_MP
Er2Fe14B
13.3828
13.7921
13.8827
13.8592
mp-3686
0
87129358619749.73
251602329177338.9
488400464515813.94
955955168440091.6
data_[Yb1B1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1767] _cell_length_b [4.1767] _cell_length_c [4.1767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YbBRh3] _chemical_formula_sum '[Yb1 B1 Rh3]' _cell_volume [72.8619] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
YbBRh3
13.9402
14.4007
14.6888
14.9804
mp-3686
1
85312032564339.48
255343690649898.62
502989897920831.7
989833016785884.6
data_[Yb1B1Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1767] _cell_length_b [4.1767] _cell_length_c [4.1767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YbBRh3] _chemical_formula_sum '[Yb1 B1 Rh3]' _cell_volume [72.8619] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
YbBRh3
13.931
14.4071
14.7016
14.9956
mp-3689
0
1436750765688891.8
2316236783193794.5
2843010569909543.5
3370479362269536.5
data_[Nd2Co8B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0996] _cell_length_b [5.0996] _cell_length_c [6.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NdCo4B] _chemical_formula_sum '[Nd2 Co8 B2]' _cell_volume [153.9531] _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 1 0.0000 0.0000 0.0000 1 Nd Nd1 1 0.0000 0.0000 0.5000 1 Co Co2 6 0.0000 0.5000 0.2895 1 Co Co3 2 0.3333 0.6667 0.0000 1 B B4 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
NdCo4B
15.1574
15.3648
15.4538
15.5277
mp-3689
1
1473905008878469.2
2335108479854723.5
2846879922587480.5
3366379769652553.0
data_[Nd2Co8B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0996] _cell_length_b [5.0996] _cell_length_c [6.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NdCo4B] _chemical_formula_sum '[Nd2 Co8 B2]' _cell_volume [153.9531] _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 1 0.0000 0.0000 0.0000 1 Nd Nd1 1 0.0000 0.0000 0.5000 1 Co Co2 6 0.0000 0.5000 0.2895 1 Co Co3 2 0.3333 0.6667 0.0000 1 B B4 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
NdCo4B
15.1685
15.3683
15.4544
15.5272
mp-3696
0
26089093349702.207
164583368235080.44
626520568176740.0
1526871881316141.2
data_[U8Nb24O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.5255] _cell_length_b [13.0456] _cell_length_c [16.1751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [UNb3O10] _chemical_formula_sum '[U8 Nb24 O80]' _cell_volume [1587.9686] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 8 0.0000 0.0000 0.0000 1 Nb Nb1 16 0.0000 0.0000 0.2613 1 Nb Nb2 8 0.0000 0.0000 0.5000 1 O O3 32 0.0512 0.1490 0.7522 1 O O4 16 0.0000 0.0000 0.1158 1 O O5 16 0.0000 0.0000 0.3761 1 O O6 16 0.0000 0.2031 0.0000 1 ]
0.0
Ricci_MP
UNb3O10
13.4165
14.2164
14.7969
15.1838
mp-3696
1
25270107263207.234
169901743649438.12
640389580520418.6
1551074895701587.2
data_[U8Nb24O80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.5255] _cell_length_b [13.0456] _cell_length_c [16.1751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [UNb3O10] _chemical_formula_sum '[U8 Nb24 O80]' _cell_volume [1587.9686] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 8 0.0000 0.0000 0.0000 1 Nb Nb1 16 0.0000 0.0000 0.2613 1 Nb Nb2 8 0.0000 0.0000 0.5000 1 O O3 32 0.0512 0.1490 0.7522 1 O O4 16 0.0000 0.0000 0.1158 1 O O5 16 0.0000 0.0000 0.3761 1 O O6 16 0.0000 0.2031 0.0000 1 ]
0.0
Ricci_MP
UNb3O10
13.4026
14.2302
14.8064
15.1906
mp-3699
0
137820091864879.58
312291679733874.44
424160246705820.06
434128180493475.4
data_[Co4As4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5787] _cell_length_b [5.6131] _cell_length_c [5.6183] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5539] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CoAsS] _chemical_formula_sum '[Co4 As4 S4]' _cell_volume [175.7574] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.5000 0.0000 0.5000 1 As As2 4 0.3767 0.6238 0.3722 1 S S3 4 0.1266 0.1180 0.3861 1 ]
0.0
Ricci_MP
CoAsS
14.1393
14.4946
14.6275
14.6376
mp-3699
1
108751173750698.31
248477777910938.0
350916159987719.6
382024933308227.2
data_[Co4As4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5787] _cell_length_b [5.6131] _cell_length_c [5.6183] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5539] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CoAsS] _chemical_formula_sum '[Co4 As4 S4]' _cell_volume [175.7574] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.5000 0.0000 0.5000 1 As As2 4 0.3767 0.6238 0.3722 1 S S3 4 0.1266 0.1180 0.3861 1 ]
0.0
Ricci_MP
CoAsS
14.0364
14.3953
14.5452
14.5821
mp-3700
0
555001256573441.5
530195397322454.8
493030314234625.8
449017544761579.3
data_[Li4Y4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.2535] _cell_length_b [5.2535] _cell_length_c [10.8594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [LiYF4] _chemical_formula_sum '[Li4 Y4 F16]' _cell_volume [299.7066] _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 Y Y1 4 0.0000 0.0000 0.0000 1 F F2 16 0.1663 0.2823 0.4188 1 ]
7.827096059182331
Ricci_MP
LiYF4
14.7443
14.7244
14.6929
14.6523
mp-3700
1
289810179045764.56
408383578642846.5
375237969345642.4
345032763423048.56
data_[Li4Y4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.2535] _cell_length_b [5.2535] _cell_length_c [10.8594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [LiYF4] _chemical_formula_sum '[Li4 Y4 F16]' _cell_volume [299.7066] _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 Y Y1 4 0.0000 0.0000 0.0000 1 F F2 16 0.1663 0.2823 0.4188 1 ]
7.827096059182331
Ricci_MP
LiYF4
14.4621
14.6111
14.5743
14.5379
mp-3704
0
720237461303287.9
975358781620854.6
1096660866837691.6
1111387292847230.0
data_[Cs8Mn12Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.3324] _cell_length_b [12.2367] _cell_length_c [14.7434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Cs2Mn3Se4] _chemical_formula_sum '[Cs8 Mn12 Se16]' _cell_volume [1142.4343] _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 [ Cs Cs0 8 0.2346 0.1210 0.0000 1 Mn Mn1 8 0.0000 0.2297 0.2500 1 Mn Mn2 4 0.0000 0.5000 0.2500 1 Se Se3 16 0.2204 0.3665 0.1526 1 ]
0.4415047031285
Ricci_MP
Cs2Mn3Se4
14.8575
14.9892
15.0401
15.0459
mp-3704
1
257313315383615.5
299756165773876.1
232972386044365.5
28592648724079.93
data_[Cs8Mn12Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.3324] _cell_length_b [12.2367] _cell_length_c [14.7434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Cs2Mn3Se4] _chemical_formula_sum '[Cs8 Mn12 Se16]' _cell_volume [1142.4343] _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 [ Cs Cs0 8 0.2346 0.1210 0.0000 1 Mn Mn1 8 0.0000 0.2297 0.2500 1 Mn Mn2 4 0.0000 0.5000 0.2500 1 Se Se3 16 0.2204 0.3665 0.1526 1 ]
0.4415047031285
Ricci_MP
Cs2Mn3Se4
14.4105
14.4768
14.3673
13.4563
mp-3707
0
861702094443796.6
1010383816886916.6
1025206455126595.0
965320921685812.6
data_[Ca4Ge8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.6693] _cell_length_b [8.9019] _cell_length_c [6.9850] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaGe2O5] _chemical_formula_sum '[Ca4 Ge8 O20]' _cell_volume [380.0935] _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 0.3285 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.3154 0.2500 1 O O3 8 0.1051 0.2031 0.1014 1 O O4 8 0.1926 0.4417 0.4252 1 O O5 4 0.0000 0.0701 0.7500 1 ]
2.4284935582776304
Ricci_MP
CaGe2O5
14.9354
15.0045
15.0108
14.9847
mp-3707
1
176845105064672.53
454563060841154.5
805942713582762.1
1376607675780846.2
data_[Ca4Ge8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.6693] _cell_length_b [8.9019] _cell_length_c [6.9850] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaGe2O5] _chemical_formula_sum '[Ca4 Ge8 O20]' _cell_volume [380.0935] _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 0.3285 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.3154 0.2500 1 O O3 8 0.1051 0.2031 0.1014 1 O O4 8 0.1926 0.4417 0.4252 1 O O5 4 0.0000 0.0701 0.7500 1 ]
2.4284935582776304
Ricci_MP
CaGe2O5
14.2476
14.6576
14.9063
15.1388
mp-3708
0
21475591568264.81
26888258583490.25
22723006366498.645
26464468285631.777
data_[Tl2Fe6Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4529] _cell_length_b [9.4529] _cell_length_c [4.2518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Tl(FeTe)3] _chemical_formula_sum '[Tl2 Fe6 Te6]' _cell_volume [329.0330] _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 [ Tl Tl0 2 0.3333 0.6667 0.7500 1 Fe Fe1 6 0.0205 0.1619 0.7500 1 Te Te2 6 0.0444 0.3464 0.2500 1 ]
0.0
Ricci_MP
Tl(FeTe)3
13.3319
13.4296
13.3565
13.4227
mp-3708
1
25608257196077.742
26681808947995.184
19857638524581.887
23006240201456.266
data_[Tl2Fe6Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4529] _cell_length_b [9.4529] _cell_length_c [4.2518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Tl(FeTe)3] _chemical_formula_sum '[Tl2 Fe6 Te6]' _cell_volume [329.0330] _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 [ Tl Tl0 2 0.3333 0.6667 0.7500 1 Fe Fe1 6 0.0205 0.1619 0.7500 1 Te Te2 6 0.0444 0.3464 0.2500 1 ]
0.0
Ricci_MP
Tl(FeTe)3
13.4084
13.4262
13.2979
13.3618
mp-3715
0
794740524063026.6
953593647822657.6
800245576146110.0
642894367285239.2
data_[Co8Ge8Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.2034] _cell_length_b [6.2519] _cell_length_c [11.1884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [CoGeTe] _chemical_formula_sum '[Co8 Ge8 Te8]' _cell_volume [433.9168] _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 [ Co Co0 8 0.0017 0.1083 0.3889 1 Ge Ge1 8 0.1668 0.2258 0.5682 1 Te Te2 8 0.1183 0.0112 0.8241 1 ]
0.04089870994158
Ricci_MP
CoGeTe
14.9002
14.9794
14.9032
14.8081
mp-3715
1
498934682318323.25
660694896675260.6
747335764749252.5
878811778350967.0
data_[Co8Ge8Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.2034] _cell_length_b [6.2519] _cell_length_c [11.1884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [CoGeTe] _chemical_formula_sum '[Co8 Ge8 Te8]' _cell_volume [433.9168] _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 [ Co Co0 8 0.0017 0.1083 0.3889 1 Ge Ge1 8 0.1668 0.2258 0.5682 1 Te Te2 8 0.1183 0.0112 0.8241 1 ]
0.04089870994158
Ricci_MP
CoGeTe
14.698
14.82
14.8735
14.9439
mp-3716
0
1464124159972425.5
2578900805078698.5
3338689734295960.5
2679904297905870.0
data_[Tb4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3701] _cell_length_b [6.3701] _cell_length_c [6.3701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbNiSb] _chemical_formula_sum '[Tb4 Ni4 Sb4]' _cell_volume [258.4904] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
0.33210133431937
Ricci_MP
TbNiSb
15.1656
15.4114
15.5236
15.4281
mp-3716
1
2051845964380456.0
3204767195001896.5
3769504686677310.5
2480351463461116.0
data_[Tb4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3701] _cell_length_b [6.3701] _cell_length_c [6.3701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbNiSb] _chemical_formula_sum '[Tb4 Ni4 Sb4]' _cell_volume [258.4904] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
0.33210133431937
Ricci_MP
TbNiSb
15.3121
15.5058
15.5763
15.3945
mp-3718
0
461339100794850.7
1031144165534680.4
1606670815447572.8
2101984383943414.5
data_[Th2Te2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1396] _cell_length_b [4.1396] _cell_length_c [7.6963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ThTeO] _chemical_formula_sum '[Th2 Te2 O2]' _cell_volume [131.8847] _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 [ Th Th0 2 0.0000 0.5000 0.8325 1 Te Te1 2 0.0000 0.5000 0.3645 1 O O2 2 0.0000 0.0000 0.0000 1 ]
0.24180035697996
Ricci_MP
ThTeO
14.664
15.0133
15.2059
15.3226
mp-3718
1
293743619233400.9
702728171894502.5
1108643349493490.0
1419943826151094.2
data_[Th2Te2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1396] _cell_length_b [4.1396] _cell_length_c [7.6963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ThTeO] _chemical_formula_sum '[Th2 Te2 O2]' _cell_volume [131.8847] _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 [ Th Th0 2 0.0000 0.5000 0.8325 1 Te Te1 2 0.0000 0.5000 0.3645 1 O O2 2 0.0000 0.0000 0.0000 1 ]
0.24180035697996
Ricci_MP
ThTeO
14.468
14.8468
15.0448
15.1523
mp-3719
0
391350580232761.44
348860558388228.2
285517463042333.7
219895138698827.2
data_[Rb12Nb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.7168] _cell_length_b [11.2888] _cell_length_c [9.8851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb3NbS4] _chemical_formula_sum '[Rb12 Nb4 S16]' _cell_volume [1084.3028] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0548 0.0441 0.2891 1 Rb Rb1 4 0.1393 0.7500 0.0767 1 Nb Nb2 4 0.2178 0.7500 0.5131 1 S S3 8 0.1664 0.0821 0.9497 1 S S4 4 0.0015 0.7500 0.4185 1 S S5 4 0.1968 0.7500 0.7448 1 ]
2.44419452676485
Ricci_MP
Rb3NbS4
14.5926
14.5427
14.4556
14.3422
mp-3719
1
571501919901040.4
729082680200745.4
717821392349814.1
615674377908189.6
data_[Rb12Nb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.7168] _cell_length_b [11.2888] _cell_length_c [9.8851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb3NbS4] _chemical_formula_sum '[Rb12 Nb4 S16]' _cell_volume [1084.3028] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0548 0.0441 0.2891 1 Rb Rb1 4 0.1393 0.7500 0.0767 1 Nb Nb2 4 0.2178 0.7500 0.5131 1 S S3 8 0.1664 0.0821 0.9497 1 S S4 4 0.0015 0.7500 0.4185 1 S S5 4 0.1968 0.7500 0.7448 1 ]
2.44419452676485
Ricci_MP
Rb3NbS4
14.757
14.8628
14.856
14.7894
mp-3721
0
1387990584996609.8
1796335387441432.2
2026151960315371.2
2207364104691532.0
data_[Sr4Hf4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.7819] _cell_length_b [5.7819] _cell_length_c [8.3305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [SrHfO3] _chemical_formula_sum '[Sr4 Hf4 O12]' _cell_volume [278.4907] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.5000 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1978 0.3022 0.5000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
4.05780237827899
Ricci_MP
SrHfO3
15.1424
15.2544
15.3067
15.3439
mp-3721
1
1076043250063727.4
1987523019511696.0
2813618398095304.5
3892503596473814.5
data_[Sr4Hf4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.7819] _cell_length_b [5.7819] _cell_length_c [8.3305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [SrHfO3] _chemical_formula_sum '[Sr4 Hf4 O12]' _cell_volume [278.4907] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.5000 0.2500 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1978 0.3022 0.5000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
4.05780237827899
Ricci_MP
SrHfO3
15.0318
15.2983
15.4493
15.5902
mp-3727
0
649907924872172.6
1065871904144512.8
1279914691585143.5
1301232275924782.8
data_[Nd12Nb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.0164] _cell_length_b [7.5648] _cell_length_c [7.7461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd3NbO7] _chemical_formula_sum '[Nd12 Nb4 O28]' _cell_volume [645.5387] _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 8 0.2261 0.2949 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.0000 0.5000 0.0000 1 O O3 16 0.1270 0.3113 0.5348 1 O O4 8 0.1313 0.0225 0.2500 1 O O5 4 0.0000 0.4287 0.2500 1 ]
2.64679688529448
Ricci_MP
Nd3NbO7
14.8129
15.0277
15.1072
15.1144
mp-3727
1
1128909649490716.2
1289459189198642.0
1418157211662652.2
1601943770828091.8
data_[Nd12Nb4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.0164] _cell_length_b [7.5648] _cell_length_c [7.7461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nd3NbO7] _chemical_formula_sum '[Nd12 Nb4 O28]' _cell_volume [645.5387] _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 8 0.2261 0.2949 0.2500 1 Nd Nd1 4 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.0000 0.5000 0.0000 1 O O3 16 0.1270 0.3113 0.5348 1 O O4 8 0.1313 0.0225 0.2500 1 O O5 4 0.0000 0.4287 0.2500 1 ]
2.64679688529448
Ricci_MP
Nd3NbO7
15.0527
15.1104
15.1517
15.2046
mp-3731
0
1065939187181417.6
1205955139311594.8
1186365795743933.2
1158366279545955.2
data_[Li6Nb6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [5.2230] _cell_length_b [5.2230] _cell_length_c [14.1292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [LiNbO3] _chemical_formula_sum '[Li6 Nb6 O18]' _cell_volume [333.8012] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.2172 1 Nb Nb1 6 0.0000 0.0000 0.4992 1 O O2 18 0.0099 0.3796 0.7700 1 ]
3.33789800687883
Ricci_MP
LiNbO3
15.0277
15.0813
15.0742
15.0638
mp-3731
1
2401194255825747.0
2579002049083360.5
2506231200773196.0
2325318816739214.0
data_[Li6Nb6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [5.2230] _cell_length_b [5.2230] _cell_length_c [14.1292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [LiNbO3] _chemical_formula_sum '[Li6 Nb6 O18]' _cell_volume [333.8012] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.2172 1 Nb Nb1 6 0.0000 0.0000 0.4992 1 O O2 18 0.0099 0.3796 0.7700 1 ]
3.33789800687883
Ricci_MP
LiNbO3
15.3804
15.4115
15.399
15.3665
mp-3732
0
683093700616686.9
1170787812752491.8
1385011301265785.8
1486184931113190.8
data_[Ti4C2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2047] _cell_length_b [3.2047] _cell_length_c [11.2635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ti2CS] _chemical_formula_sum '[Ti4 C2 S2]' _cell_volume [100.1793] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.3333 0.6667 0.4006 1 C C1 2 0.0000 0.0000 0.0000 1 S S2 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
Ti2CS
14.8345
15.0685
15.1415
15.1721
mp-3732
1
791837971888708.0
1379351123883185.8
1638373288256060.8
1725193112051559.2
data_[Ti4C2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2047] _cell_length_b [3.2047] _cell_length_c [11.2635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ti2CS] _chemical_formula_sum '[Ti4 C2 S2]' _cell_volume [100.1793] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.3333 0.6667 0.4006 1 C C1 2 0.0000 0.0000 0.0000 1 S S2 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
Ti2CS
14.8986
15.1397
15.2144
15.2368
mp-3733
0
386976151113803.1
353895330614485.3
341595954727606.7
346310048167203.44
data_[Be4Tl8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7997] _cell_length_b [5.9122] _cell_length_c [10.7123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BeTl2F4] _chemical_formula_sum '[Be4 Tl8 F16]' _cell_volume [493.9805] _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 0.2297 0.2500 0.4229 1 Tl Tl1 4 0.0094 0.7500 0.3049 1 Tl Tl2 4 0.1683 0.2500 0.0830 1 F F3 8 0.1967 0.5314 0.8590 1 F F4 4 0.0293 0.2500 0.4179 1 F F5 4 0.2052 0.7500 0.0634 1 ]
4.44069376057305
Ricci_MP
BeTl2F4
14.5877
14.5489
14.5335
14.5395
mp-3733
1
1162513752565248.2
1902896659140734.5
2394314932435655.5
2745796333077417.0
data_[Be4Tl8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7997] _cell_length_b [5.9122] _cell_length_c [10.7123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BeTl2F4] _chemical_formula_sum '[Be4 Tl8 F16]' _cell_volume [493.9805] _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 0.2297 0.2500 0.4229 1 Tl Tl1 4 0.0094 0.7500 0.3049 1 Tl Tl2 4 0.1683 0.2500 0.0830 1 F F3 8 0.1967 0.5314 0.8590 1 F F4 4 0.0293 0.2500 0.4179 1 F F5 4 0.2052 0.7500 0.0634 1 ]
4.44069376057305
Ricci_MP
BeTl2F4
15.0654
15.2794
15.3792
15.4387
mp-3734
0
212663264844790.75
466478108515234.3
767984856533642.9
1287768528908890.2
data_[Nd4Si8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1459] _cell_length_b [16.4267] _cell_length_c [4.0684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdSi2Ni] _chemical_formula_sum '[Nd4 Si8 Ni4]' _cell_volume [277.0763] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1066 0.2500 1 Si Si1 4 0.0000 0.2500 0.7500 1 Si Si2 4 0.0000 0.4595 0.2500 1 Ni Ni3 4 0.0000 0.3188 0.2500 1 ]
0.0
Ricci_MP
NdSi2Ni
14.3277
14.6688
14.8854
15.1098
mp-3734
1
212009965400618.16
469570683731182.3
775753420735867.0
1304192745096223.8
data_[Nd4Si8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1459] _cell_length_b [16.4267] _cell_length_c [4.0684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdSi2Ni] _chemical_formula_sum '[Nd4 Si8 Ni4]' _cell_volume [277.0763] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1066 0.2500 1 Si Si1 4 0.0000 0.2500 0.7500 1 Si Si2 4 0.0000 0.4595 0.2500 1 Ni Ni3 4 0.0000 0.3188 0.2500 1 ]
0.0
Ricci_MP
NdSi2Ni
14.3264
14.6717
14.8897
15.1153
mp-3735
0
514101842699685.44
533588599026851.3
501682667930292.7
443933101657480.0
data_[Gd4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3880] _cell_length_b [6.9207] _cell_length_c [8.0701] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8545] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [GdPO4] _chemical_formula_sum '[Gd4 P4 O16]' _cell_volume [289.1667] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.1900 0.1536 0.2841 1 P P1 4 0.3095 0.6602 0.1980 1 O O2 4 0.1200 0.6646 0.6165 1 O O3 4 0.1823 0.5024 0.2485 1 O O4 4 0.3437 0.5989 0.0301 1 O O5 4 0.4102 0.2084 0.1207 1 ]
2.86470564724536
Ricci_MP
GdPO4
14.711
14.7272
14.7004
14.6473
mp-3735
1
23173051753001.938
15266578286313.58
11906713231189.586
9073269812440.672
data_[Gd4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3880] _cell_length_b [6.9207] _cell_length_c [8.0701] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8545] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [GdPO4] _chemical_formula_sum '[Gd4 P4 O16]' _cell_volume [289.1667] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.1900 0.1536 0.2841 1 P P1 4 0.3095 0.6602 0.1980 1 O O2 4 0.1200 0.6646 0.6165 1 O O3 4 0.1823 0.5024 0.2485 1 O O4 4 0.3437 0.5989 0.0301 1 O O5 4 0.4102 0.2084 0.1207 1 ]
2.86470564724536
Ricci_MP
GdPO4
13.365
13.1837
13.0758
12.9578
mp-3739
0
687255634164250.1
1315619437186764.2
1790306437272935.0
2136806169313816.0
data_[Nd4Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7450] _cell_length_b [7.5093] _cell_length_c [7.2199] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5323] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NdCuSe2] _chemical_formula_sum '[Nd4 Cu4 Se8]' _cell_volume [363.3173] _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 0.3066 0.5453 0.7006 1 Cu Cu1 4 0.0689 0.1604 0.5461 1 Se Se2 4 0.0978 0.6120 0.2791 1 Se Se3 4 0.4186 0.2235 0.5024 1 ]
0.7505988123942401
Ricci_MP
NdCuSe2
14.8371
15.1191
15.2529
15.3298
mp-3739
1
206370625437175.4
552897694001702.0
1024487468055559.6
1787306006519306.2
data_[Nd4Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7450] _cell_length_b [7.5093] _cell_length_c [7.2199] _cell_angle_alpha [90.0000] _cell_angle_beta [96.5323] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NdCuSe2] _chemical_formula_sum '[Nd4 Cu4 Se8]' _cell_volume [363.3173] _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 0.3066 0.5453 0.7006 1 Cu Cu1 4 0.0689 0.1604 0.5461 1 Se Se2 4 0.0978 0.6120 0.2791 1 Se Se3 4 0.4186 0.2235 0.5024 1 ]
0.7505988123942401
Ricci_MP
NdCuSe2
14.3146
14.7426
15.0105
15.2522
mp-3744
0
366207631925939.75
775149352823865.4
1167236810455419.2
1666239469704546.8
data_[Na2Nb2O4] 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 [P6_3/mmc] _cell_length_a [2.9939] _cell_length_b [2.9939] _cell_length_c [11.6857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaNbO2] _chemical_formula_sum '[Na2 Nb2 O4]' _cell_volume [90.7089] _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 [ Na Na0 2 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.3333 0.6667 0.7500 1 O O2 4 0.3333 0.6667 0.3630 1 ]
1.3851002555497902
Ricci_MP
NaNbO2
14.5637
14.8894
15.0672
15.2217
mp-3744
1
1383993547456661.0
1850525594327478.0
2195712523432171.2
2614364736986793.0
data_[Na2Nb2O4] 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 [P6_3/mmc] _cell_length_a [2.9939] _cell_length_b [2.9939] _cell_length_c [11.6857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaNbO2] _chemical_formula_sum '[Na2 Nb2 O4]' _cell_volume [90.7089] _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 [ Na Na0 2 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.3333 0.6667 0.7500 1 O O2 4 0.3333 0.6667 0.3630 1 ]
1.3851002555497902
Ricci_MP
NaNbO2
15.1411
15.2673
15.3416
15.4174
mp-3747
0
687071084076040.4
1260010295271426.5
1720155310071079.8
2267374120689034.0
data_[Ti6Al2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0814] _cell_length_b [3.0814] _cell_length_c [18.6788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ti3AlC2] _chemical_formula_sum '[Ti6 Al2 C4]' _cell_volume [153.5922] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.3333 0.6667 0.8732 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Al Al2 2 0.0000 0.0000 0.2500 1 C C3 4 0.3333 0.6667 0.4307 1 ]
0.0
Ricci_MP
Ti3AlC2
14.837
15.1004
15.2356
15.3555
mp-3747
1
685590751778529.6
1223846550899273.8
1672216257294340.0
2222921360525005.5
data_[Ti6Al2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0814] _cell_length_b [3.0814] _cell_length_c [18.6788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ti3AlC2] _chemical_formula_sum '[Ti6 Al2 C4]' _cell_volume [153.5922] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.3333 0.6667 0.8732 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Al Al2 2 0.0000 0.0000 0.2500 1 C C3 4 0.3333 0.6667 0.4307 1 ]
0.0
Ricci_MP
Ti3AlC2
14.8361
15.0877
15.2233
15.3469
mp-3748
0
2166699532821311.2
2545750747059115.5
2744976361216742.5
2896833238770941.0
data_[Al3Cu3O6] 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 [R-3m] _cell_length_a [2.8787] _cell_length_b [2.8787] _cell_length_c [17.0828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AlCuO2] _chemical_formula_sum '[Al3 Cu3 O6]' _cell_volume [122.6013] _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 [ Al Al0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1100 1 ]
1.79959766019724
Ricci_MP
AlCuO2
15.3358
15.4058
15.4385
15.4619
mp-3748
1
412983707497857.44
891202520687542.6
1362338312516659.5
2021612496797488.8
data_[Al3Cu3O6] 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 [R-3m] _cell_length_a [2.8787] _cell_length_b [2.8787] _cell_length_c [17.0828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AlCuO2] _chemical_formula_sum '[Al3 Cu3 O6]' _cell_volume [122.6013] _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 [ Al Al0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1100 1 ]
1.79959766019724
Ricci_MP
AlCuO2
14.6159
14.95
15.1343
15.3057
mp-3751
0
1025236870791125.4
1248642474932484.2
1310299485817980.2
1289498612286448.2
data_[Al4Tl4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.9101] _cell_length_b [5.1726] _cell_length_c [5.2051] _cell_angle_alpha [90.0000] _cell_angle_beta [111.5776] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AlTlF4] _chemical_formula_sum '[Al4 Tl4 F16]' _cell_volume [348.2730] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2500 0.2500 0.0000 1 Tl Tl1 4 0.0000 0.2566 0.2500 1 F F2 8 0.1134 0.1938 0.8599 1 F F3 8 0.2313 0.4737 0.2573 1 ]
4.44399994371204
Ricci_MP
AlTlF4
15.0108
15.0964
15.1174
15.1104
mp-3751
1
1057956307464257.4
1833776448788550.8
2526635669345748.0
3451740750917093.0
data_[Al4Tl4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.9101] _cell_length_b [5.1726] _cell_length_c [5.2051] _cell_angle_alpha [90.0000] _cell_angle_beta [111.5776] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AlTlF4] _chemical_formula_sum '[Al4 Tl4 F16]' _cell_volume [348.2730] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.2500 0.2500 0.0000 1 Tl Tl1 4 0.0000 0.2566 0.2500 1 F F2 8 0.1134 0.1938 0.8599 1 F F3 8 0.2313 0.4737 0.2573 1 ]
4.44399994371204
Ricci_MP
AlTlF4
15.0245
15.2633
15.4025
15.538
mp-3756
0
749492266580319.8
1129791613901190.2
1262807834899231.5
1286631241723068.2
data_[Sm4Ta4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [7.1540] _cell_length_b [11.2837] _cell_length_c [5.1482] _cell_angle_alpha [90.0000] _cell_angle_beta [130.2954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SmTaO4] _chemical_formula_sum '[Sm4 Ta4 O16]' _cell_volume [316.9723] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.3685 0.7500 1 Ta Ta1 4 0.0000 0.1002 0.2500 1 O O2 8 0.1525 0.2070 0.1589 1 O O3 8 0.2400 0.0318 0.7047 1 ]
4.04090410890193
Ricci_MP
SmTaO4
14.8748
15.053
15.1013
15.1095
mp-3756
1
1147961432420029.2
1722671994721222.8
1965865749064550.0
1964665143441390.0
data_[Sm4Ta4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [7.1540] _cell_length_b [11.2837] _cell_length_c [5.1482] _cell_angle_alpha [90.0000] _cell_angle_beta [130.2954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SmTaO4] _chemical_formula_sum '[Sm4 Ta4 O16]' _cell_volume [316.9723] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.3685 0.7500 1 Ta Ta1 4 0.0000 0.1002 0.2500 1 O O2 8 0.1525 0.2070 0.1589 1 O O3 8 0.2400 0.0318 0.7047 1 ]
4.04090410890193
Ricci_MP
SmTaO4
15.0599
15.2362
15.2936
15.2933
mp-3762
0
1401846689376047.0
2288018796995001.0
2817479256257807.5
3113728824224992.0
data_[V1Cu3S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.4087] _cell_length_b [5.4087] _cell_length_c [5.4087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [VCu3S4] _chemical_formula_sum '[V1 Cu3 S4]' _cell_volume [158.2243] _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 [ V V0 1 0.0000 0.0000 0.0000 1 Cu Cu1 3 0.0000 0.0000 0.5000 1 S S2 4 0.2363 0.2363 0.2363 1 ]
1.0304951067782
Ricci_MP
VCu3S4
15.1467
15.3595
15.4499
15.4933
mp-3762
1
979772207775290.6
1080085884089266.4
1016233061269311.0
868171823405863.4
data_[V1Cu3S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [5.4087] _cell_length_b [5.4087] _cell_length_c [5.4087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [VCu3S4] _chemical_formula_sum '[V1 Cu3 S4]' _cell_volume [158.2243] _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 [ V V0 1 0.0000 0.0000 0.0000 1 Cu Cu1 3 0.0000 0.0000 0.5000 1 S S2 4 0.2363 0.2363 0.2363 1 ]
1.0304951067782
Ricci_MP
VCu3S4
14.9911
15.0335
15.007
14.9386
mp-3764
0
360419435989262.56
343178145965497.5
317309364143301.2
285505483863959.06
data_[Te12P8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.6616] _cell_length_b [7.4987] _cell_length_c [10.1454] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Te3P2O11] _chemical_formula_sum '[Te12 P8 O44]' _cell_volume [953.8200] _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 [ Te Te0 4 0.1505 0.2441 0.5537 1 Te Te1 4 0.2365 0.6953 0.4694 1 Te Te2 4 0.3589 0.2215 0.3673 1 P P3 4 0.0728 0.6857 0.1732 1 P P4 4 0.4126 0.6948 0.7684 1 O O5 4 0.0494 0.1903 0.3632 1 O O6 4 0.0963 0.7089 0.3269 1 O O7 4 0.1222 0.5122 0.1282 1 O O8 4 0.1255 0.6544 0.6049 1 O O9 4 0.2301 0.0581 0.9510 1 O O10 4 0.2552 0.2009 0.2192 1 O O11 4 0.2558 0.1063 0.4801 1 O O12 4 0.3405 0.6568 0.3172 1 O O13 4 0.3747 0.6434 0.6224 1 O O14 4 0.4048 0.5326 0.8681 1 O O15 4 0.4701 0.2478 0.2119 1 ]
3.39539566097501
Ricci_MP
Te3P2O11
14.5568
14.5355
14.5015
14.4556
mp-3764
1
873234131250597.9
1014936480839580.0
1042848063584576.4
1008415239634154.8
data_[Te12P8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.6616] _cell_length_b [7.4987] _cell_length_c [10.1454] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Te3P2O11] _chemical_formula_sum '[Te12 P8 O44]' _cell_volume [953.8200] _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 [ Te Te0 4 0.1505 0.2441 0.5537 1 Te Te1 4 0.2365 0.6953 0.4694 1 Te Te2 4 0.3589 0.2215 0.3673 1 P P3 4 0.0728 0.6857 0.1732 1 P P4 4 0.4126 0.6948 0.7684 1 O O5 4 0.0494 0.1903 0.3632 1 O O6 4 0.0963 0.7089 0.3269 1 O O7 4 0.1222 0.5122 0.1282 1 O O8 4 0.1255 0.6544 0.6049 1 O O9 4 0.2301 0.0581 0.9510 1 O O10 4 0.2552 0.2009 0.2192 1 O O11 4 0.2558 0.1063 0.4801 1 O O12 4 0.3405 0.6568 0.3172 1 O O13 4 0.3747 0.6434 0.6224 1 O O14 4 0.4048 0.5326 0.8681 1 O O15 4 0.4701 0.2478 0.2119 1 ]
3.39539566097501
Ricci_MP
Te3P2O11
14.9411
15.0064
15.0182
15.0036
mp-3765
0
12253017642107.309
12246891789926.438
13694492693637.89
16172862519009.18
data_[Sr8P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3125] _cell_length_b [8.0551] _cell_length_c [17.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5570] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr(PO3)2] _chemical_formula_sum '[Sr8 P16 O48]' _cell_volume [1043.4514] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0192 0.6178 0.3974 1 Sr Sr1 4 0.4834 0.1559 0.1725 1 P P2 4 0.1304 0.5144 0.1927 1 P P3 4 0.2427 0.7095 0.5897 1 P P4 4 0.2697 0.0176 0.3554 1 P P5 4 0.3615 0.1978 0.9593 1 O O6 4 0.0829 0.0667 0.3122 1 O O7 4 0.0903 0.6630 0.5357 1 O O8 4 0.1596 0.1682 0.6793 1 O O9 4 0.1982 0.5892 0.2652 1 O O10 4 0.2112 0.6045 0.1190 1 O O11 4 0.2610 0.6594 0.8826 1 O O12 4 0.2660 0.1332 0.4297 1 O O13 4 0.2698 0.5888 0.6539 1 O O14 4 0.3098 0.1818 0.0407 1 O O15 4 0.3225 0.0559 0.9061 1 O O16 4 0.4236 0.7419 0.5415 1 O O17 4 0.4245 0.0633 0.3048 1 ]
5.32209769518231
Ricci_MP
Sr(PO3)2
13.0882
13.088
13.1365
13.2088
mp-3765
1
176359253410547.9
481820253219983.2
872089893307309.0
1478887242325275.2
data_[Sr8P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3125] _cell_length_b [8.0551] _cell_length_c [17.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5570] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr(PO3)2] _chemical_formula_sum '[Sr8 P16 O48]' _cell_volume [1043.4514] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0192 0.6178 0.3974 1 Sr Sr1 4 0.4834 0.1559 0.1725 1 P P2 4 0.1304 0.5144 0.1927 1 P P3 4 0.2427 0.7095 0.5897 1 P P4 4 0.2697 0.0176 0.3554 1 P P5 4 0.3615 0.1978 0.9593 1 O O6 4 0.0829 0.0667 0.3122 1 O O7 4 0.0903 0.6630 0.5357 1 O O8 4 0.1596 0.1682 0.6793 1 O O9 4 0.1982 0.5892 0.2652 1 O O10 4 0.2112 0.6045 0.1190 1 O O11 4 0.2610 0.6594 0.8826 1 O O12 4 0.2660 0.1332 0.4297 1 O O13 4 0.2698 0.5888 0.6539 1 O O14 4 0.3098 0.1818 0.0407 1 O O15 4 0.3225 0.0559 0.9061 1 O O16 4 0.4236 0.7419 0.5415 1 O O17 4 0.4245 0.0633 0.3048 1 ]
5.32209769518231
Ricci_MP
Sr(PO3)2
14.2464
14.6829
14.9406
15.1699
mp-3768
0
150450482963643.53
111294033302944.88
86642526475710.95
65165875961513.17
data_[K4N12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7292] _cell_length_b [9.6040] _cell_length_c [9.4289] _cell_angle_alpha [90.0000] _cell_angle_beta [128.8484] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KN3O4] _chemical_formula_sum '[K4 N12 O16]' _cell_volume [474.5786] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0264 0.6584 0.1743 1 N N1 4 0.3563 0.6234 0.6013 1 N N2 4 0.3812 0.5392 0.7313 1 N N3 4 0.4206 0.1582 0.8637 1 O O4 4 0.1880 0.5427 0.7226 1 O O5 4 0.2055 0.1568 0.7091 1 O O6 4 0.4333 0.5389 0.1649 1 O O7 4 0.4511 0.2020 0.0021 1 ]
2.83749426338536
Ricci_MP
KN3O4
14.1774
14.0465
13.9377
13.814
mp-3768
1
272400563499249.25
212812006152732.0
175682560138145.66
138385584817824.88
data_[K4N12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.7292] _cell_length_b [9.6040] _cell_length_c [9.4289] _cell_angle_alpha [90.0000] _cell_angle_beta [128.8484] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [KN3O4] _chemical_formula_sum '[K4 N12 O16]' _cell_volume [474.5786] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0264 0.6584 0.1743 1 N N1 4 0.3563 0.6234 0.6013 1 N N2 4 0.3812 0.5392 0.7313 1 N N3 4 0.4206 0.1582 0.8637 1 O O4 4 0.1880 0.5427 0.7226 1 O O5 4 0.2055 0.1568 0.7091 1 O O6 4 0.4333 0.5389 0.1649 1 O O7 4 0.4511 0.2020 0.0021 1 ]
2.83749426338536
Ricci_MP
KN3O4
14.4352
14.328
14.2447
14.1411
mp-3771
0
1182619909240425.2
1171375680644479.0
1109810150527456.0
1027059107652243.6
data_[Mg6Ti6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.1032] _cell_length_b [5.1032] _cell_length_c [14.0440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [MgTiO3] _chemical_formula_sum '[Mg6 Ti6 O18]' _cell_volume [316.7412] _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 6 0.0000 0.0000 0.3547 1 Ti Ti1 6 0.0000 0.0000 0.1436 1 O O2 18 0.0170 0.3718 0.4200 1 ]
3.4987036797995
Ricci_MP
MgTiO3
15.0728
15.0687
15.0452
15.0116
mp-3771
1
1016858188758437.0
1006059475667069.6
960888754852225.0
875728256981837.5
data_[Mg6Ti6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.1032] _cell_length_b [5.1032] _cell_length_c [14.0440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [MgTiO3] _chemical_formula_sum '[Mg6 Ti6 O18]' _cell_volume [316.7412] _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 6 0.0000 0.0000 0.3547 1 Ti Ti1 6 0.0000 0.0000 0.1436 1 O O2 18 0.0170 0.3718 0.4200 1 ]
3.4987036797995
Ricci_MP
MgTiO3
15.0073
15.0026
14.9827
14.9424
mp-3772
0
1636011138036390.2
2280280789545417.0
2527507025340976.5
2600902413915093.0
data_[Cd2Ga4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.8753] _cell_length_b [5.8753] _cell_length_c [10.9920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Cd(GaSe2)2] _chemical_formula_sum '[Cd2 Ga4 Se8]' _cell_volume [379.4371] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.7500 1 Se Se3 8 0.2273 0.2380 0.3621 1 ]
1.34569817172051
Ricci_MP
Cd(GaSe2)2
15.2138
15.358
15.4027
15.4151
mp-3772
1
69268751344196.53
210252948304107.0
411536078550345.75
851953064635852.4
data_[Cd2Ga4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.8753] _cell_length_b [5.8753] _cell_length_c [10.9920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Cd(GaSe2)2] _chemical_formula_sum '[Cd2 Ga4 Se8]' _cell_volume [379.4371] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.7500 1 Se Se3 8 0.2273 0.2380 0.3621 1 ]
1.34569817172051
Ricci_MP
Cd(GaSe2)2
13.8405
14.3227
14.6144
14.9304
mp-3775
0
44207703819815.31
35283377361368.17
29735864094864.11
24274179011154.91
data_[Na6Si3F18] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [9.0200] _cell_length_b [9.0200] _cell_length_c [5.1148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [Na2SiF6] _chemical_formula_sum '[Na6 Si3 F18]' _cell_volume [360.3853] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.2884 0.5000 1 Na Na1 3 0.0000 0.6228 0.0000 1 Si Si2 2 0.3333 0.6667 0.5065 1 Si Si3 1 0.0000 0.0000 0.0000 1 F F4 6 0.0849 0.9045 0.8083 1 F F5 6 0.1546 0.5578 0.7004 1 F F6 6 0.2269 0.7397 0.3130 1 ]
6.98890380214275
Ricci_MP
Na2SiF6
13.6455
13.5476
13.4733
13.3851
mp-3775
1
238879931437393.72
598069414797931.4
1030182632850007.6
1704456758477173.2
data_[Na6Si3F18] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [9.0200] _cell_length_b [9.0200] _cell_length_c [5.1148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [Na2SiF6] _chemical_formula_sum '[Na6 Si3 F18]' _cell_volume [360.3853] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.2884 0.5000 1 Na Na1 3 0.0000 0.6228 0.0000 1 Si Si2 2 0.3333 0.6667 0.5065 1 Si Si3 1 0.0000 0.0000 0.0000 1 F F4 6 0.0849 0.9045 0.8083 1 F F5 6 0.1546 0.5578 0.7004 1 F F6 6 0.2269 0.7397 0.3130 1 ]
6.98890380214275
Ricci_MP
Na2SiF6
14.3782
14.7768
15.0129
15.2316
mp-3776
0
282754354752720.0
552720571362225.2
697744286476587.6
669176536510370.6
data_[Er4Mo4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6445] _cell_length_b [3.3286] _cell_length_c [5.6889] _cell_angle_alpha [90.0000] _cell_angle_beta [111.8349] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Mo2C3] _chemical_formula_sum '[Er4 Mo4 C6]' _cell_volume [204.6791] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1106 0.5000 0.8269 1 Mo Mo1 4 0.1566 0.0000 0.3266 1 C C2 4 0.2477 0.0000 0.7355 1 C C3 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Er2Mo2C3
14.4514
14.7425
14.8437
14.8255
mp-3776
1
346807884873316.6
644044023371758.1
792518490450954.9
745925258383122.9
data_[Er4Mo4C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6445] _cell_length_b [3.3286] _cell_length_c [5.6889] _cell_angle_alpha [90.0000] _cell_angle_beta [111.8349] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er2Mo2C3] _chemical_formula_sum '[Er4 Mo4 C6]' _cell_volume [204.6791] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1106 0.5000 0.8269 1 Mo Mo1 4 0.1566 0.0000 0.3266 1 C C2 4 0.2477 0.0000 0.7355 1 C C3 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Er2Mo2C3
14.5401
14.8089
14.899
14.8727
mp-3777
0
659556100216760.8
1313167187971139.0
1734892276144717.0
2005185318379346.5
data_[Ba8Si8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.6575] _cell_length_b [11.5923] _cell_length_c [7.6529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [BaSiN2] _chemical_formula_sum '[Ba8 Si8 N16]' _cell_volume [501.8989] _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 [ Ba Ba0 8 0.0000 0.1636 0.5637 1 Si Si1 8 0.0000 0.0485 0.1403 1 N N2 8 0.0000 0.1008 0.9202 1 N N3 8 0.2500 0.0954 0.2500 1 ]
2.863998151265
Ricci_MP
BaSiN2
14.8193
15.1183
15.2393
15.3022
mp-3777
1
1549075805107210.8
2310291609790812.5
2639924600233047.5
2738395042679823.0
data_[Ba8Si8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.6575] _cell_length_b [11.5923] _cell_length_c [7.6529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [BaSiN2] _chemical_formula_sum '[Ba8 Si8 N16]' _cell_volume [501.8989] _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 [ Ba Ba0 8 0.0000 0.1636 0.5637 1 Si Si1 8 0.0000 0.0485 0.1403 1 N N2 8 0.0000 0.1008 0.9202 1 N N3 8 0.2500 0.0954 0.2500 1 ]
2.863998151265
Ricci_MP
BaSiN2
15.1901
15.3637
15.4216
15.4375
mp-3778
0
21214365529779.934
19671674445311.52
28840527838147.824
40703048891202.12
data_[Mg24Al144Cr16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.4862] _cell_length_b [14.4862] _cell_length_c [14.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mg3(Al9Cr)2] _chemical_formula_sum '[Mg24 Al144 Cr16]' _cell_volume [3039.9201] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 16 0.1250 0.1250 0.6250 1 Mg Mg1 8 0.0000 0.0000 0.5000 1 Al Al2 96 0.0495 0.1833 0.8167 1 Al Al3 48 0.0000 0.0000 0.1395 1 Cr Cr4 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
Mg3(Al9Cr)2
13.3266
13.2938
13.46
13.6096
mp-3778
1
12743531051563.564
49777286545.35801
5449275888354.753
20082204523580.344
data_[Mg24Al144Cr16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.4862] _cell_length_b [14.4862] _cell_length_c [14.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mg3(Al9Cr)2] _chemical_formula_sum '[Mg24 Al144 Cr16]' _cell_volume [3039.9201] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 16 0.1250 0.1250 0.6250 1 Mg Mg1 8 0.0000 0.0000 0.5000 1 Al Al2 96 0.0495 0.1833 0.8167 1 Al Al3 48 0.0000 0.0000 0.1395 1 Cr Cr4 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
Mg3(Al9Cr)2
13.1053
10.697
12.7363
13.3028
mp-3779
0
1075574256924968.0
1834301702805878.0
2255140755765806.0
1952602767309616.8
data_[Cr6Si6Te18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.8380] _cell_length_b [6.8380] _cell_length_c [22.8015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CrSiTe3] _chemical_formula_sum '[Cr6 Si6 Te18]' _cell_volume [923.3175] _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 [ Cr Cr0 6 0.0000 0.0000 0.3337 1 Si Si1 6 0.0000 0.0000 0.0501 1 Te Te2 18 0.0008 0.6375 0.9244 1 ]
0.5245946637450101
Ricci_MP
CrSiTe3
15.0316
15.2635
15.3532
15.2906
mp-3779
1
1307383661610486.0
1967312279993226.0
2258335302281132.0
1902967186296076.0
data_[Cr6Si6Te18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.8380] _cell_length_b [6.8380] _cell_length_c [22.8015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CrSiTe3] _chemical_formula_sum '[Cr6 Si6 Te18]' _cell_volume [923.3175] _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 [ Cr Cr0 6 0.0000 0.0000 0.3337 1 Si Si1 6 0.0000 0.0000 0.0501 1 Te Te2 18 0.0008 0.6375 0.9244 1 ]
0.5245946637450101
Ricci_MP
CrSiTe3
15.1164
15.2939
15.3538
15.2794
mp-3782
0
545788369491711.8
527572342771529.75
482287256590751.7
423503635505570.8
data_[Nd12Sb20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [11.1501] _cell_length_b [11.1501] _cell_length_c [11.1501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Nd3Sb5O12] _chemical_formula_sum '[Nd12 Sb20 O48]' _cell_volume [1386.2302] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 12 0.0000 0.2500 0.5000 1 Sb Sb1 12 0.0000 0.0000 0.2815 1 Sb Sb2 8 0.2470 0.2470 0.2470 1 O O3 24 0.0990 0.0990 0.3916 1 O O4 24 0.1375 0.1375 0.6650 1 ]
3.1591056092267005
Ricci_MP
Nd3Sb5O12
14.737
14.7223
14.6833
14.6269
mp-3782
1
767197930681628.6
722955339130513.5
672273588729380.1
606748517709505.6
data_[Nd12Sb20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [11.1501] _cell_length_b [11.1501] _cell_length_c [11.1501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Nd3Sb5O12] _chemical_formula_sum '[Nd12 Sb20 O48]' _cell_volume [1386.2302] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 12 0.0000 0.2500 0.5000 1 Sb Sb1 12 0.0000 0.0000 0.2815 1 Sb Sb2 8 0.2470 0.2470 0.2470 1 O O3 24 0.0990 0.0990 0.3916 1 O O4 24 0.1375 0.1375 0.6650 1 ]
3.1591056092267005
Ricci_MP
Nd3Sb5O12
14.8849
14.8591
14.8275
14.783
mp-3785
0
482418686896818.4
1119887043626328.0
1838662441471691.2
2398147572893804.0
data_[Tl4Ga4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.6616] _cell_length_b [8.6616] _cell_length_c [6.9346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TlGaTe2] _chemical_formula_sum '[Tl4 Ga4 Te8]' _cell_volume [520.2594] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.2500 1 Ga Ga1 4 0.0000 0.5000 0.2500 1 Te Te2 8 0.1675 0.3325 0.5000 1 ]
0.57650037845796
Ricci_MP
TlGaTe2
14.6834
15.0492
15.2645
15.3799
mp-3785
1
1177843976410186.8
2438272902155554.5
3581893422943476.0
4899905011176860.0
data_[Tl4Ga4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.6616] _cell_length_b [8.6616] _cell_length_c [6.9346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TlGaTe2] _chemical_formula_sum '[Tl4 Ga4 Te8]' _cell_volume [520.2594] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.2500 1 Ga Ga1 4 0.0000 0.5000 0.2500 1 Te Te2 8 0.1675 0.3325 0.5000 1 ]
0.57650037845796
Ricci_MP
TlGaTe2
15.0711
15.3871
15.5541
15.6902
mp-3787
0
635152230596401.0
888013250163442.0
1099854951911530.0
1241613071189529.2
data_[Rb4Fe8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.1291] _cell_length_b [11.5711] _cell_length_c [5.1645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbFe2S3] _chemical_formula_sum '[Rb4 Fe8 S12]' _cell_volume [545.5421] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.3240 0.2500 1 Fe Fe1 8 0.1391 0.0000 0.0000 1 S S2 8 0.2309 0.3966 0.7500 1 S S3 4 0.0000 0.1051 0.7500 1 ]
0.0
Ricci_MP
RbFe2S3
14.8029
14.9484
15.0413
15.094
mp-3787
1
622930808915355.4
874010190988876.5
1071457588632391.6
1201490718382644.8
data_[Rb4Fe8S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [9.1291] _cell_length_b [11.5711] _cell_length_c [5.1645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbFe2S3] _chemical_formula_sum '[Rb4 Fe8 S12]' _cell_volume [545.5421] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.3240 0.2500 1 Fe Fe1 8 0.1391 0.0000 0.0000 1 S S2 8 0.2309 0.3966 0.7500 1 S S3 4 0.0000 0.1051 0.7500 1 ]
0.0
Ricci_MP
RbFe2S3
14.7944
14.9415
15.03
15.0797
mp-3788
0
798806499217495.5
987600663894649.0
1119696854564181.2
1280835822460740.5
data_[Sr4Al16O28] 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 [C2/c] _cell_length_a [13.2008] _cell_length_b [9.1143] _cell_length_c [5.5987] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1678] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SrAl4O7] _chemical_formula_sum '[Sr4 Al16 O28]' _cell_volume [646.9705] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1892 0.7500 1 Al Al1 8 0.1212 0.4397 0.2638 1 Al Al2 8 0.1688 0.0864 0.2958 1 O O3 8 0.1193 0.0384 0.5472 1 O O4 8 0.1246 0.2582 0.1707 1 O O5 8 0.1902 0.4458 0.5955 1 O O6 4 0.0000 0.4752 0.7500 1 ]
3.7468987119865607
Ricci_MP
SrAl4O7
14.9024
14.9946
15.0491
15.1075
mp-3788
1
218313718146929.2
542696427475812.7
931783541548210.0
1540631937393475.2
data_[Sr4Al16O28] 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 [C2/c] _cell_length_a [13.2008] _cell_length_b [9.1143] _cell_length_c [5.5987] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1678] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SrAl4O7] _chemical_formula_sum '[Sr4 Al16 O28]' _cell_volume [646.9705] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1892 0.7500 1 Al Al1 8 0.1212 0.4397 0.2638 1 Al Al2 8 0.1688 0.0864 0.2958 1 O O3 8 0.1193 0.0384 0.5472 1 O O4 8 0.1246 0.2582 0.1707 1 O O5 8 0.1902 0.4458 0.5955 1 O O6 4 0.0000 0.4752 0.7500 1 ]
3.7468987119865607
Ricci_MP
SrAl4O7
14.3391
14.7346
14.9693
15.1877
mp-3789
0
377551478590593.8
378546852595396.3
338521221015390.94
286610659321013.75
data_[Zn36Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.1506] _cell_length_b [14.1506] _cell_length_c [9.4207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Zn2SiO4] _chemical_formula_sum '[Zn36 Si18 O72]' _cell_volume [1633.6822] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 18 0.0151 0.8061 0.0841 1 Zn Zn1 18 0.0217 0.8081 0.4183 1 Si Si2 18 0.0143 0.8040 0.7505 1 O O3 18 0.0027 0.6820 0.7484 1 O O4 18 0.0758 0.8703 0.8963 1 O O5 18 0.0803 0.8739 0.6074 1 O O6 18 0.1041 0.8889 0.2491 1 ]
2.74990081874002
Ricci_MP
Zn2SiO4
14.577
14.5781
14.5296
14.4573
mp-3789
1
199265003480345.6
507139175428351.1
879392882103101.9
1465662853146166.8
data_[Zn36Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.1506] _cell_length_b [14.1506] _cell_length_c [9.4207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Zn2SiO4] _chemical_formula_sum '[Zn36 Si18 O72]' _cell_volume [1633.6822] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 18 0.0151 0.8061 0.0841 1 Zn Zn1 18 0.0217 0.8081 0.4183 1 Si Si2 18 0.0143 0.8040 0.7505 1 O O3 18 0.0027 0.6820 0.7484 1 O O4 18 0.0758 0.8703 0.8963 1 O O5 18 0.0803 0.8739 0.6074 1 O O6 18 0.1041 0.8889 0.2491 1 ]
2.74990081874002
Ricci_MP
Zn2SiO4
14.2994
14.7051
14.9442
15.166
mp-3790
0
665868592653446.0
308811138942234.6
694892099123294.9
1545638540095278.8
data_[Sr2Nb16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.3788] _cell_length_b [10.3996] _cell_length_c [6.0208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [SrNb8O14] _chemical_formula_sum '[Sr2 Nb16 O28]' _cell_volume [587.2500] _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 0.5000 0.5000 1 Nb Nb1 8 0.1253 0.9232 0.2683 1 Nb Nb2 4 0.1163 0.6636 0.0000 1 Nb Nb3 4 0.1199 0.1646 0.5000 1 O O4 8 0.0049 0.7466 0.2543 1 O O5 8 0.2397 0.5864 0.2544 1 O O6 4 0.2344 0.8211 0.0000 1 O O7 4 0.2367 0.3486 0.5000 1 O O8 2 0.0000 0.0000 0.0000 1 O O9 2 0.0000 0.5000 0.0000 1 ]
0.26019525246932
Ricci_MP
SrNb8O14
14.8234
14.4897
14.8419
15.1891
mp-3790
1
1019033954738419.0
1317800220645008.0
1488434464214759.2
1923804169812800.8
data_[Sr2Nb16O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [9.3788] _cell_length_b [10.3996] _cell_length_c [6.0208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [SrNb8O14] _chemical_formula_sum '[Sr2 Nb16 O28]' _cell_volume [587.2500] _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 0.5000 0.5000 1 Nb Nb1 8 0.1253 0.9232 0.2683 1 Nb Nb2 4 0.1163 0.6636 0.0000 1 Nb Nb3 4 0.1199 0.1646 0.5000 1 O O4 8 0.0049 0.7466 0.2543 1 O O5 8 0.2397 0.5864 0.2544 1 O O6 4 0.2344 0.8211 0.0000 1 O O7 4 0.2367 0.3486 0.5000 1 O O8 2 0.0000 0.0000 0.0000 1 O O9 2 0.0000 0.5000 0.0000 1 ]
0.26019525246932
Ricci_MP
SrNb8O14
15.0082
15.1198
15.1727
15.2842
mp-3792
0
1029892480309849.2
1319877430168811.2
1294352100181353.8
1186540099298242.0
data_[Y4Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3872] _cell_length_b [7.4533] _cell_length_c [5.2265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YAlO3] _chemical_formula_sum '[Y4 Al4 O12]' _cell_volume [209.8575] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0542 0.2500 0.9872 1 Al Al1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2061 0.5452 0.2060 1 O O3 4 0.0230 0.7500 0.5858 1 ]
5.53939420099634
Ricci_MP
YAlO3
15.0128
15.1205
15.1121
15.0743
mp-3792
1
851105745620880.1
1226435064562728.8
1481845345443680.2
1672585140937050.0
data_[Y4Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3872] _cell_length_b [7.4533] _cell_length_c [5.2265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YAlO3] _chemical_formula_sum '[Y4 Al4 O12]' _cell_volume [209.8575] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0542 0.2500 0.9872 1 Al Al1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2061 0.5452 0.2060 1 O O3 4 0.0230 0.7500 0.5858 1 ]
5.53939420099634
Ricci_MP
YAlO3
14.93
15.0886
15.1708
15.2234
mp-3795
0
1687166420305544.0
2081709088803984.8
2287662276622135.0
2411763642858547.5
data_[Na4Zn4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6840] _cell_length_b [7.8914] _cell_length_c [5.4901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaZnF3] _chemical_formula_sum '[Na4 Zn4 F12]' _cell_volume [246.2561] _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 0.0569 0.2500 0.9840 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2007 0.5566 0.1971 1 F F3 4 0.0398 0.7500 0.6079 1 ]
3.76760657510402
Ricci_MP
NaZnF3
15.2272
15.3184
15.3594
15.3823
mp-3795
1
242696674186577.7
595650892686188.0
1005137506764386.0
1638851051984029.2
data_[Na4Zn4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6840] _cell_length_b [7.8914] _cell_length_c [5.4901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaZnF3] _chemical_formula_sum '[Na4 Zn4 F12]' _cell_volume [246.2561] _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 0.0569 0.2500 0.9840 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2007 0.5566 0.1971 1 F F3 4 0.0398 0.7500 0.6079 1 ]
3.76760657510402
Ricci_MP
NaZnF3
14.3851
14.775
15.0022
15.2145
mp-3797
0
503924573704755.3
514211225493715.25
462923261418037.2
389720712623283.4
data_[K12As4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2538] _cell_length_b [10.7207] _cell_length_c [9.6235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K3AsS4] _chemical_formula_sum '[K12 As4 S16]' _cell_volume [954.7180] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0663 0.5449 0.2991 1 K K1 4 0.1351 0.2500 0.0738 1 As As2 4 0.2210 0.2500 0.5196 1 S S3 8 0.1573 0.5808 0.9678 1 S S4 4 0.0130 0.2500 0.4073 1 S S5 4 0.1797 0.2500 0.7445 1 ]
2.01319341780631
Ricci_MP
K3AsS4
14.7024
14.7111
14.6655
14.5908
mp-3797
1
379771151256772.3
761080747126585.1
939635379414219.0
962853315446581.2
data_[K12As4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2538] _cell_length_b [10.7207] _cell_length_c [9.6235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K3AsS4] _chemical_formula_sum '[K12 As4 S16]' _cell_volume [954.7180] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0663 0.5449 0.2991 1 K K1 4 0.1351 0.2500 0.0738 1 As As2 4 0.2210 0.2500 0.5196 1 S S3 8 0.1573 0.5808 0.9678 1 S S4 4 0.0130 0.2500 0.4073 1 S S5 4 0.1797 0.2500 0.7445 1 ]
2.01319341780631
Ricci_MP
K3AsS4
14.5795
14.8814
14.973
14.9836
mp-3799
0
826525959996563.6
1351683370706825.8
1810321593761884.0
2394245327256384.5
data_[Gd2S2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8494] _cell_length_b [3.8494] _cell_length_c [6.9195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [GdSF] _chemical_formula_sum '[Gd2 S2 F2]' _cell_volume [102.5296] _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 [ Gd Gd0 2 0.0000 0.5000 0.7695 1 S S1 2 0.0000 0.5000 0.3558 1 F F2 2 0.0000 0.0000 0.0000 1 ]
1.09840111520083
Ricci_MP
GdSF
14.9173
15.1309
15.2578
15.3792
mp-3799
1
307687067151762.8
317541346077721.3
239412775503687.1
152482126489426.1
data_[Gd2S2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8494] _cell_length_b [3.8494] _cell_length_c [6.9195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [GdSF] _chemical_formula_sum '[Gd2 S2 F2]' _cell_volume [102.5296] _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 [ Gd Gd0 2 0.0000 0.5000 0.7695 1 S S1 2 0.0000 0.5000 0.3558 1 F F2 2 0.0000 0.0000 0.0000 1 ]
1.09840111520083
Ricci_MP
GdSF
14.4881
14.5018
14.3791
14.1832
mp-3800
0
2443032034691.062
58278070919949.21
262656034951959.7
601528651737553.2
data_[Yb24Al40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.1089] _cell_length_b [12.1089] _cell_length_c [12.1089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Yb3Al5O12] _chemical_formula_sum '[Yb24 Al40 O96]' _cell_volume [1775.4941] _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 [ Yb Yb0 24 0.0000 0.2500 0.1250 1 Al Al1 24 0.0000 0.2500 0.3750 1 Al Al2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0328 0.0494 0.6472 1 ]
0.0
Ricci_MP
Yb3Al5O12
12.3879
13.7655
14.4194
14.7793
mp-3800
1
1863919150973.1963
60408838538397.99
268570896111361.2
611669812283348.9
data_[Yb24Al40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.1089] _cell_length_b [12.1089] _cell_length_c [12.1089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Yb3Al5O12] _chemical_formula_sum '[Yb24 Al40 O96]' _cell_volume [1775.4941] _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 [ Yb Yb0 24 0.0000 0.2500 0.1250 1 Al Al1 24 0.0000 0.2500 0.3750 1 Al Al2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0328 0.0494 0.6472 1 ]
0.0
Ricci_MP
Yb3Al5O12
12.2704
13.7811
14.4291
14.7865
mp-3802
0
502427088071687.8
1257439016591654.0
2224741034706444.8
3714936499245481.5
data_[Ta8Al2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1419] _cell_length_b [3.1419] _cell_length_c [24.2562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ta4AlC3] _chemical_formula_sum '[Ta8 Al2 C6]' _cell_volume [207.3665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.1573 1 Ta Ta1 4 0.3333 0.6667 0.4448 1 Al Al2 2 0.3333 0.6667 0.2500 1 C C3 4 0.3333 0.6667 0.8920 1 C C4 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ta4AlC3
14.7011
15.0995
15.3473
15.57
mp-3802
1
494839285224914.0
1239600521078159.8
2195449182357228.8
3661311822668944.0
data_[Ta8Al2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1419] _cell_length_b [3.1419] _cell_length_c [24.2562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ta4AlC3] _chemical_formula_sum '[Ta8 Al2 C6]' _cell_volume [207.3665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.1573 1 Ta Ta1 4 0.3333 0.6667 0.4448 1 Al Al2 2 0.3333 0.6667 0.2500 1 C C3 4 0.3333 0.6667 0.8920 1 C C4 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ta4AlC3
14.6945
15.0933
15.3415
15.5636