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c-bone
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ricci_pf_2

Dataset card Data Studio Files
xet
Community
1
Material ID
string
dope_type
string
pf_at_300K
string
pf_at_500K
string
pf_at_700K
string
pf_at_1000K
string
CIF
string
gap
string
Database
string
Reduced Formula
string
norm_pf_at_300K
string
norm_pf_at_500K
string
norm_pf_at_700K
string
norm_pf_at_1000K
string
mp-7239
0
70860967563933.36
68849832655638.43
130116028728302.31
272702532642594.1
data_[Pr3Mg3Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5284] _cell_length_b [7.5284] _cell_length_c [4.5653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [PrMgGa] _chemical_formula_sum '[Pr3 Mg3 Ga3]' _cell_volume [224.0831] _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 [ Pr Pr0 3 0.0000 0.4224 0.0000 1 Mg Mg1 3 0.0000 0.7576 0.5000 1 Ga Ga2 2 0.3333 0.6667 0.5000 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
PrMgGa
13.8504
13.8379
14.1143
14.4357
mp-868138
0
955274418244480.4
2664448912983316.5
4726973661696596.0
7398780421488597.0
data_[Li12Co9Ni3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7102] _cell_length_b [5.7102] _cell_length_c [14.2126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4Co3NiO8] _chemical_formula_sum '[Li12 Co9 Ni3 O24]' _cell_volume [401.3373] _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 [ Li Li0 9 0.0000 0.5000 0.5000 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Co Co2 9 0.0000 0.5000 0.0000 1 Ni Ni3 3 0.0000 0.0000 0.0000 1 O O4 18 0.0095 0.5048 0.2600 1 O O5 6 0.0000 0.0000 0.2609 1 ]
0.0
Ricci_MP
Li4Co3NiO8
14.9801
15.4256
15.6746
15.8692
mp-21556
1
573694221097119.8
1041985308276141.6
1452513188400530.8
1831861419687421.5
data_[Ce12In8Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.4154] _cell_length_b [4.9512] _cell_length_c [7.7098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ce3(InRu)2] _chemical_formula_sum '[Ce12 In8 Ru8]' _cell_volume [664.7992] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0747 0.7500 0.5105 1 Ce Ce1 4 0.1362 0.7500 0.9652 1 Ce Ce2 4 0.1738 0.2500 0.2735 1 In In3 4 0.0302 0.2500 0.8390 1 In In4 4 0.1989 0.2500 0.7091 1 Ru Ru5 4 0.0452 0.2500 0.2199 1 Ru Ru6 4 0.2078 0.7500 0.5226 1 ]
0.0
Ricci_MP
Ce3(InRu)2
14.7587
15.0179
15.1621
15.2629
mp-504880
0
16763754423700.775
10256265552050.877
7372007146529.867
5247321388609.583
data_[Ca4H48C4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8456] _cell_length_b [8.3305] _cell_length_c [10.9861] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0430] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaH12CO9] _chemical_formula_sum '[Ca4 H48 C4 O36]' _cell_volume [765.2383] _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 0.1415 0.2500 1 H H1 8 0.0693 0.1891 0.9991 1 H H2 8 0.1251 0.4876 0.3329 1 H H3 8 0.1316 0.4050 0.6498 1 H H4 8 0.1531 0.3331 0.0932 1 H H5 8 0.1910 0.4135 0.5265 1 H H6 8 0.2196 0.1193 0.6433 1 C C7 4 0.0000 0.2030 0.7500 1 O O8 8 0.0297 0.1229 0.6586 1 O O9 8 0.1174 0.2201 0.0913 1 O O10 8 0.1715 0.3811 0.3653 1 O O11 8 0.2134 0.4525 0.6168 1 O O12 4 0.0000 0.3589 0.7500 1 ]
4.8956000702526
Ricci_MP
CaH12CO9
13.2244
13.011
12.8676
12.7199
mp-769775
0
340912963706389.7
356900528484511.2
348367003607949.6
311843313174328.94
data_[Li4Cr4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4328] _cell_length_b [7.6216] _cell_length_c [7.8236] _cell_angle_alpha [102.0498] _cell_angle_beta [102.4897] _cell_angle_gamma [90.5815] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Cr2O7] _chemical_formula_sum '[Li4 Cr4 O14]' _cell_volume [308.7990] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.1952 0.7473 0.3114 1 Li Li1 2 0.2341 0.2243 0.9209 1 Cr Cr2 2 0.2193 0.7509 0.8639 1 Cr Cr3 2 0.2453 0.2371 0.4765 1 O O4 2 0.0243 0.3410 0.3282 1 O O5 2 0.1167 0.7285 0.0438 1 O O6 2 0.1701 0.2774 0.6748 1 O O7 2 0.2244 0.0223 0.3926 1 O O8 2 0.2648 0.9627 0.8657 1 O O9 2 0.4635 0.6886 0.4987 1 O O10 2 0.4893 0.6579 0.8707 1 ]
2.39940458893129
Ricci_MP
Li2Cr2O7
14.5326
14.5525
14.542
14.4939
mp-774455
1
364721489897020.25
817276921753596.0
1270726261235133.8
1896237527558359.2
data_[Na16P12H12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [6.9562] _cell_length_b [12.0850] _cell_length_c [11.9647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Na4P3H3O11] _chemical_formula_sum '[Na16 P12 H12 O44]' _cell_volume [1005.8178] _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 8 0.1863 0.1915 0.5042 1 Na Na1 8 0.2091 0.0922 0.8150 1 P P2 8 0.2089 0.0638 0.0972 1 P P3 4 0.0000 0.3381 0.7500 1 H H4 8 0.0279 0.2677 0.1878 1 H H5 4 0.0000 0.5000 0.0000 1 O O6 8 0.0772 0.2751 0.8491 1 O O7 8 0.0940 0.0396 0.6210 1 O O8 8 0.1029 0.1738 0.0860 1 O O9 8 0.1507 0.4498 0.4955 1 O O10 8 0.1581 0.4280 0.7105 1 O O11 4 0.0000 0.3199 0.2500 1 ]
5.0024047519031
Ricci_MP
Na4P3H3O11
14.562
14.9124
15.1041
15.2779
mp-734069
0
240958723219344.25
237703714141307.88
218043892421768.75
184983985433240.5
data_[B4H40C8N20O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.9657] _cell_length_b [9.6385] _cell_length_c [10.9797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [BH10C2N5O3] _chemical_formula_sum '[B4 H40 C8 N20 O12]' _cell_volume [737.1672] _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 [ B B0 4 0.1440 0.5589 0.5633 1 H H1 4 0.0492 0.7932 0.9197 1 H H2 4 0.0698 0.4713 0.0861 1 H H3 4 0.0927 0.0278 0.6175 1 H H4 4 0.0974 0.9259 0.7458 1 H H5 4 0.1282 0.6919 0.7286 1 H H6 4 0.1362 0.6529 0.9756 1 H H7 4 0.1444 0.0248 0.9332 1 H H8 4 0.1613 0.8587 0.2386 1 H H9 4 0.1656 0.6791 0.2064 1 H H10 4 0.1659 0.5301 0.3623 1 C C11 4 0.1391 0.8227 0.5847 1 C C12 4 0.1510 0.7346 0.3877 1 N N13 4 0.1373 0.6966 0.6347 1 N N14 4 0.1384 0.9371 0.6565 1 N N15 4 0.1450 0.8469 0.4625 1 N N16 4 0.1484 0.7596 0.2673 1 N N17 4 0.1565 0.6042 0.4283 1 O O18 4 0.0263 0.9718 0.9134 1 O O19 4 0.0753 0.6935 0.9023 1 O O20 4 0.1883 0.5267 0.0980 1 ]
4.53770234403395
Ricci_MP
BH10C2N5O3
14.3819
14.376
14.3385
14.2671
mp-28591
1
722485453471957.9
1614388744084053.0
2619530243119938.5
3869532036642908.0
data_[Na12Hg3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0221] _cell_length_b [5.0221] _cell_length_c [25.8122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4HgP2] _chemical_formula_sum '[Na12 Hg3 P6]' _cell_volume [563.8042] _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 6 0.0000 0.0000 0.2072 1 Na Na1 6 0.0000 0.0000 0.4028 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 P P3 6 0.0000 0.0000 0.0937 1 ]
0.8783970766927299
Ricci_MP
Na4HgP2
14.8588
15.208
15.4182
15.5877
mp-504662
0
696563394660292.9
806834258946642.1
790022473745014.5
717068367463439.9
data_[Sb12Cl12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1310] _cell_length_b [11.4122] _cell_length_c [9.6817] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8904] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SbClO] _chemical_formula_sum '[Sb12 Cl12 O12]' _cell_volume [872.1207] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 4 0.0916 0.7434 0.5930 1 Sb Sb1 4 0.2832 0.5310 0.9260 1 Sb Sb2 4 0.4719 0.1734 0.7598 1 Cl Cl3 4 0.1052 0.1139 0.6468 1 Cl Cl4 4 0.1158 0.6017 0.4118 1 Cl Cl5 4 0.4066 0.1462 0.1259 1 O O6 4 0.2769 0.6599 0.7439 1 O O7 4 0.2866 0.6613 0.0631 1 O O8 4 0.4696 0.0704 0.5878 1 ]
3.10490053257758
Ricci_MP
SbClO
14.843
14.9068
14.8976
14.8556
mp-26746
0
250436164786845.2
356217086955598.9
426690473708996.8
466939640666846.8
data_[Sb2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5319] _cell_length_b [6.6249] _cell_length_c [7.1513] _cell_angle_alpha [67.4064] _cell_angle_beta [87.7275] _cell_angle_gamma [82.1390] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SbP2O7] _chemical_formula_sum '[Sb2 P4 O14]' _cell_volume [282.9921] _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 [ Sb Sb0 2 0.3253 0.9111 0.2293 1 P P1 2 0.1361 0.2264 0.7536 1 P P2 2 0.3841 0.3434 0.3593 1 O O3 2 0.0113 0.9226 0.2860 1 O O4 2 0.0431 0.3779 0.8476 1 O O5 2 0.2271 0.3569 0.5330 1 O O6 2 0.2986 0.2242 0.2404 1 O O7 2 0.3359 0.0605 0.8767 1 O O8 2 0.4080 0.7853 0.5329 1 O O9 2 0.4106 0.5815 0.2267 1 ]
0.0
Ricci_MP
SbP2O7
14.3987
14.5517
14.6301
14.6693
mp-570051
1
489764052999984.0
1356217777215206.2
2453805002454011.5
3595717905368912.5
data_[Tl4Sn2Hg2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.6719] _cell_length_b [8.6719] _cell_length_c [7.3368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Tl2SnHgTe4] _chemical_formula_sum '[Tl4 Sn2 Hg2 Te8]' _cell_volume [551.7423] _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 4 0.0000 0.5000 0.0000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 Te Te3 8 0.1805 0.1805 0.7620 1 ]
0.19460221167479
Ricci_MP
Tl2SnHgTe4
14.69
15.1323
15.3898
15.5558
mp-9251
1
602225093950911.0
1675347455357031.2
2255411448400814.5
2032465680326780.8
data_[Tl2Te6Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [8.0686] _cell_length_b [8.0686] _cell_length_c [6.0607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TlTe3Pt2] _chemical_formula_sum '[Tl2 Te6 Pt4]' _cell_volume [341.7034] _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 0.3111 1 Te Te1 6 0.1696 0.3393 0.7800 1 Pt Pt2 3 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
0.0400007342742
Ricci_MP
TlTe3Pt2
14.7798
15.2241
15.3532
15.308
mp-984629
0
39982659545787.234
39091724388209.3
28693278229358.97
37920178305777.05
data_[Cr3Cd1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-43m] _cell_length_a [6.3555] _cell_length_b [6.3555] _cell_length_c [6.3555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [215] _chemical_formula_structural [Cr3CdTe4] _chemical_formula_sum '[Cr3 Cd1 Te4]' _cell_volume [256.7140] _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 [ Cr Cr0 3 0.0000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Te Te2 4 0.2621 0.2621 0.2621 1 ]
0.0
Ricci_MP
Cr3CdTe4
13.6019
13.5921
13.4578
13.5789
mp-762154
0
441443278076528.5
434673023928687.7
382586912876340.0
312665240274229.44
data_[Li8Ni8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.1446] _cell_length_b [7.4132] _cell_length_c [13.4496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [LiNiPO4] _chemical_formula_sum '[Li8 Ni8 P8 O32]' _cell_volume [612.6485] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0587 0.6735 0.0212 1 Ni Ni1 8 0.2121 0.1865 0.7147 1 P P2 8 0.1100 0.5396 0.3722 1 O O3 8 0.0074 0.6474 0.6402 1 O O4 8 0.0470 0.1979 0.1055 1 O O5 8 0.2028 0.5688 0.2636 1 O O6 8 0.2112 0.0294 0.4495 1 ]
3.1651057193678303
Ricci_MP
LiNiPO4
14.6449
14.6382
14.5827
14.4951
mp-632176
0
2425851709415413.0
2175565202338902.0
1858171987574088.8
1846941477488120.8
data_[Ta4Tc4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9681] _cell_length_b [6.9681] _cell_length_c [6.9681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTcPb2] _chemical_formula_sum '[Ta4 Tc4 Pb8]' _cell_volume [338.3277] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
0.11779808072994
Ricci_MP
TaTcPb2
15.3849
15.3376
15.2691
15.2665
mp-17706
0
153842959349614.38
294349369124969.7
370382213436679.8
334367900858398.3
data_[Zr10Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.1071] _cell_length_b [8.1071] _cell_length_c [5.6489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Zr5Ge3] _chemical_formula_sum '[Zr10 Ge6]' _cell_volume [321.5363] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0000 0.2538 0.2500 1 Zr Zr1 4 0.3333 0.6667 0.5000 1 Ge Ge2 6 0.0000 0.3885 0.7500 1 ]
0.0
Ricci_MP
Zr5Ge3
14.1871
14.4689
14.5687
14.5242
mp-557772
0
448163940161304.7
469156854290023.6
432075399266849.0
374333653892840.3
data_[Cs2Ni2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.3368] _cell_length_b [6.3368] _cell_length_c [5.2888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CsNiF3] _chemical_formula_sum '[Cs2 Ni2 F6]' _cell_volume [183.9217] _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 [ Cs Cs0 2 0.3333 0.6667 0.7500 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 F F2 6 0.1414 0.8586 0.2500 1 ]
5.364397791392681
Ricci_MP
CsNiF3
14.6514
14.6713
14.6356
14.5733
mp-762271
1
432845668041600.0
429954966379874.56
192907561000398.0
140284672328922.42
data_[Li4V6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1360] _cell_length_b [8.9715] _cell_length_c [5.2031] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8359] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2V3O6] _chemical_formula_sum '[Li4 V6 O12]' _cell_volume [228.2262] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.3317 0.0000 1 V V1 4 0.0000 0.1667 0.5000 1 V V2 2 0.0000 0.5000 0.5000 1 O O3 8 0.2260 0.6681 0.7194 1 O O4 4 0.2418 0.5000 0.2859 1 ]
0.40649725779261
Ricci_MP
Li2V3O6
14.6363
14.6334
14.2853
14.147
mp-555286
1
845923943077001.0
1316677767838824.8
1544823824686059.8
1641537916017917.0
data_[Cs2Nb2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8341] _cell_length_b [5.3178] _cell_length_c [8.9949] _cell_angle_alpha [90.0000] _cell_angle_beta [93.3032] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsNb(PO4)2] _chemical_formula_sum '[Cs2 Nb2 P4 O16]' _cell_volume [421.8565] _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 [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Nb Nb1 2 0.0000 0.0000 0.5000 1 P P2 4 0.1437 0.5000 0.3078 1 O O3 8 0.0490 0.2647 0.3515 1 O O4 4 0.1788 0.5000 0.1475 1 O O5 4 0.2113 0.0000 0.5821 1 ]
2.5346043496397
Ricci_MP
CsNb(PO4)2
14.9273
15.1195
15.1889
15.2153
mp-510733
0
1198247658395533.2
1462349204435073.8
1088077680337539.0
814564464219267.6
data_[V4Cu4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.6729] _cell_length_b [6.2154] _cell_length_c [8.0422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [VCuO4] _chemical_formula_sum '[V4 Cu4 O16]' _cell_volume [283.5619] _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 [ V V0 4 0.0000 0.2500 0.7826 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 O O2 8 0.0000 0.0584 0.2703 1 O O3 8 0.2423 0.2500 0.9089 1 ]
0.3332986497926523
Ricci_MP
VCuO4
15.0785
15.1651
15.0367
14.9109
mp-30304
0
710397689684363.4
716944271975240.4
675861969891759.5
612620862355483.9
data_[Bi6Sb2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6953] _cell_length_b [7.0339] _cell_length_c [7.7050] _cell_angle_alpha [73.7495] _cell_angle_beta [89.5113] _cell_angle_gamma [76.8694] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Bi3SbO7] _chemical_formula_sum '[Bi6 Sb2 O14]' _cell_volume [338.6685] _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 [ Bi Bi0 2 0.2584 0.5405 0.3673 1 Bi Bi1 2 0.2669 0.4920 0.8769 1 Bi Bi2 2 0.4832 0.0078 0.2554 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 Sb Sb4 1 0.0000 0.0000 0.5000 1 O O5 2 0.0952 0.9278 0.2685 1 O O6 2 0.1074 0.6984 0.6150 1 O O7 2 0.1104 0.6986 0.0386 1 O O8 2 0.2761 0.0555 0.9462 1 O O9 2 0.2764 0.0583 0.5202 1 O O10 2 0.4640 0.3722 0.1791 1 O O11 2 0.4666 0.3432 0.6418 1 ]
2.1648016429823
Ricci_MP
Bi3SbO7
14.8515
14.8555
14.8299
14.7872
mp-566289
0
253425011120821.1
15002474185826.322
20772890497243.5
55756085501954.56
data_[Nd12Mo4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.6616] _cell_length_b [7.7237] _cell_length_c [10.9513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Nd3MoO7] _chemical_formula_sum '[Nd12 Mo4 O28]' _cell_volume [648.0499] _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 0.0015 0.5370 0.2767 1 Nd Nd1 4 0.0016 0.0489 0.7690 1 Nd Nd2 4 0.2390 0.7093 0.0055 1 Mo Mo3 4 0.2464 0.7519 0.4988 1 O O4 4 0.0029 0.7820 0.8668 1 O O5 4 0.0032 0.1867 0.9929 1 O O6 4 0.0131 0.2593 0.3681 1 O O7 4 0.2081 0.8895 0.3531 1 O O8 4 0.2172 0.9358 0.6204 1 O O9 4 0.2179 0.4393 0.1270 1 O O10 4 0.2179 0.4577 0.8808 1 ]
0.06609645139594
Ricci_MP
Nd3MoO7
14.4038
13.1762
13.3175
13.7463
mp-27622
1
1160916847585277.0
1741192828817733.2
1976154031051166.0
2020217104899784.0
data_[Na16Pb8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [17.1716] _cell_length_b [7.0227] _cell_length_c [6.0567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Na2PbO2] _chemical_formula_sum '[Na16 Pb8 O16]' _cell_volume [730.3823] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.1336 0.1250 0.5841 1 Na Na1 4 0.0000 0.1424 0.2500 1 Na Na2 4 0.0000 0.3773 0.7500 1 Pb Pb3 8 0.1621 0.3665 0.0667 1 O O4 8 0.0865 0.1490 0.9370 1 O O5 8 0.0969 0.3960 0.3893 1 ]
2.4077993008521
Ricci_MP
Na2PbO2
15.0648
15.2408
15.2958
15.3054
mp-23188
0
1101341450533936.0
1453940487933184.8
2218378988304072.0
3300378153651384.0
data_[In4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.5808] _cell_length_b [5.5808] _cell_length_c [6.6822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [In2Bi] _chemical_formula_sum '[In4 Bi2]' _cell_volume [180.2356] _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 [ In In0 2 0.0000 0.0000 0.0000 1 In In1 2 0.3333 0.6667 0.7500 1 Bi Bi2 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
In2Bi
15.0419
15.1625
15.346
15.5186
mp-4934
1
197029950683700.4
505818711325660.06
879935970659383.0
1490585347986925.5
data_[Al8Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7782] _cell_length_b [5.8175] _cell_length_c [7.5732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Al2SiO5] _chemical_formula_sum '[Al8 Si4 O20]' _cell_volume [342.6829] _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 0.0000 0.0000 0.0000 1 Al Al1 4 0.1538 0.7500 0.6430 1 Si Si2 4 0.1589 0.2500 0.6527 1 O O3 8 0.2237 0.5138 0.1255 1 O O4 4 0.0011 0.7500 0.4783 1 O O5 4 0.0656 0.7500 0.8574 1 O O6 4 0.0897 0.2500 0.8593 1 ]
4.954403870774061
Ricci_MP
Al2SiO5
14.2945
14.704
14.9445
15.1734
mp-761620
1
665053920316438.2
646550506921484.8
566262781803384.9
465693192967809.5
data_[Li8Ti8Co4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.0548] _cell_length_b [5.1209] _cell_length_c [10.4215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Li2Ti2CoO6] _chemical_formula_sum '[Li8 Ti8 Co4 O24]' _cell_volume [483.2344] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.0820 0.2500 1 Ti Ti1 8 0.1613 0.0000 0.5000 1 Co Co2 4 0.0000 0.0000 0.0000 1 O O3 16 0.1846 0.1806 0.8924 1 O O4 8 0.0000 0.1543 0.5970 1 ]
2.29979731831176
Ricci_MP
Li2Ti2CoO6
14.8229
14.8106
14.753
14.6681
mp-764267
0
30155217941424.98
22959102641170.527
26307056284572.95
33935607792714.496
data_[Li1V3O1F11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4780] _cell_length_b [6.0179] _cell_length_c [7.0490] _cell_angle_alpha [104.4610] _cell_angle_beta [103.6024] _cell_angle_gamma [93.2526] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiV3OF11] _chemical_formula_sum '[Li1 V3 O1 F11]' _cell_volume [217.0505] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.1866 0.5266 0.6226 1 V V1 1 0.3166 0.6596 0.1612 1 V V2 1 0.5930 0.1596 0.3631 1 V V3 1 0.9747 0.9761 0.9555 1 O O4 1 0.3053 0.9677 0.1552 1 F F5 1 0.0951 0.2723 0.9884 1 F F6 1 0.0957 0.8497 0.7354 1 F F7 1 0.1777 0.6152 0.3644 1 F F8 1 0.3964 0.2549 0.5338 1 F F9 1 0.4159 0.5650 0.9308 1 F F10 1 0.5488 0.4039 0.2389 1 F F11 1 0.6126 0.8416 0.3876 1 F F12 1 0.6584 0.9304 0.8098 1 F F13 1 0.8306 0.0742 0.1972 1 F F14 1 0.8714 0.3113 0.5678 1 F F15 1 0.9651 0.6657 0.0099 1 ]
1.5214973171480402
Ricci_MP
LiV3OF11
13.4794
13.361
13.4201
13.5307
mp-25192
0
442108600603729.7
403746241691510.8
362879983821195.4
314511888816989.75
data_[La8W12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.0499] _cell_length_b [11.9680] _cell_length_c [11.8098] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4079] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La2(WO4)3] _chemical_formula_sum '[La8 W12 O48]' _cell_volume [1073.1190] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1819 0.1270 0.0965 1 W W1 8 0.1525 0.3523 0.5451 1 W W2 4 0.0000 0.1177 0.7500 1 O O3 8 0.0118 0.0399 0.8873 1 O O4 8 0.0729 0.3011 0.9640 1 O O5 8 0.1160 0.2129 0.4267 1 O O6 8 0.1408 0.4617 0.4398 1 O O7 8 0.1902 0.2062 0.7810 1 O O8 8 0.2186 0.4218 0.6914 1 ]
4.05099953231399
Ricci_MP
La2(WO4)3
14.6455
14.6061
14.5598
14.4976
mp-6011
0
300639608503452.56
307293297877908.06
298145205830685.4
279328538664341.72
data_[Ba16Li4Mo8N28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.4651] _cell_length_b [6.5553] _cell_length_c [17.4672] _cell_angle_alpha [90.0000] _cell_angle_beta [117.2972] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Ba4LiMo2N7] _chemical_formula_sum '[Ba16 Li4 Mo8 N28]' _cell_volume [1064.8348] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1514 0.2275 0.5722 1 Ba Ba1 4 0.2614 0.2810 0.0156 1 Ba Ba2 4 0.3019 0.1446 0.3789 1 Ba Ba3 2 0.0000 0.3183 0.7500 1 Ba Ba4 2 0.5000 0.0218 0.7500 1 Li Li5 4 0.3658 0.4601 0.2401 1 Mo Mo6 4 0.0492 0.2251 0.1549 1 Mo Mo7 4 0.4822 0.3287 0.9029 1 N N8 4 0.0160 0.4644 0.4082 1 N N9 4 0.0555 0.0116 0.4165 1 N N10 4 0.2465 0.1826 0.1952 1 N N11 4 0.2920 0.2779 0.8276 1 N N12 4 0.4246 0.0769 0.5649 1 N N13 4 0.4304 0.4678 0.6526 1 N N14 2 0.0000 0.2419 0.2500 1 N N15 2 0.5000 0.5000 0.0000 1 ]
1.77329785769655
Ricci_MP
Ba4LiMo2N7
14.478
14.4876
14.4744
14.4461
mp-765215
1
366261110275225.8
360335757432637.2
317538139079001.1
260793095647628.88
data_[V8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7796] _cell_length_b [7.4415] _cell_length_c [7.6758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [VF4] _chemical_formula_sum '[V8 F32]' _cell_volume [615.7281] _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 [ V V0 8 0.2463 0.5002 0.6070 1 F F1 8 0.0884 0.0604 0.6274 1 F F2 8 0.0966 0.0652 0.0938 1 F F3 8 0.2467 0.0536 0.3583 1 F F4 4 0.1952 0.7500 0.5605 1 F F5 4 0.2048 0.7500 0.1544 1 ]
2.19340080741916
Ricci_MP
VF4
14.5638
14.5567
14.5018
14.4163
mp-774404
0
322947581454348.94
331413098992291.3
313242026036712.56
265662592112555.2
data_[Li4V4P12H4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.0794] _cell_length_b [8.2452] _cell_length_c [9.5938] _cell_angle_alpha [90.0000] _cell_angle_beta [111.8054] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiVP3HO10] _chemical_formula_sum '[Li4 V4 P12 H4 O40]' _cell_volume [887.1426] _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 0.4241 0.2500 1 V V1 4 0.2500 0.2500 0.0000 1 P P2 8 0.2098 0.0724 0.2964 1 P P3 4 0.0000 0.1319 0.7500 1 H H4 4 0.2500 0.2500 0.5000 1 O O5 8 0.0683 0.2269 0.8893 1 O O6 8 0.0838 0.0138 0.7002 1 O O7 8 0.1771 0.2180 0.3754 1 O O8 8 0.2099 0.4489 0.0931 1 O O9 8 0.2373 0.3824 0.8190 1 ]
2.14650198733645
Ricci_MP
LiVP3HO10
14.5091
14.5204
14.4959
14.4243
mp-569072
0
583018025645979.0
582720155353822.9
330087861496499.6
134399822712143.8
data_[La12B4C8Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.4812] _cell_length_b [3.9971] _cell_length_c [11.5386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [La3B(CBr)2] _chemical_formula_sum '[La12 B4 C8 Br8]' _cell_volume [714.0181] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1381 0.2500 0.8776 1 La La1 4 0.1604 0.7500 0.5533 1 La La2 4 0.1696 0.7500 0.1993 1 B B3 4 0.2457 0.2500 0.3754 1 C C4 4 0.2243 0.7500 0.7522 1 C C5 4 0.2317 0.7500 0.0009 1 Br Br6 4 0.0113 0.2500 0.6346 1 Br Br7 4 0.0282 0.2500 0.1150 1 ]
0.0
Ricci_MP
La3B(CBr)2
14.7657
14.7655
14.5186
14.1284
mp-8630
0
2600071504470806.0
3899965735860798.5
4393127689338928.0
4351133511072479.0
data_[Sb4Ir4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.1043] _cell_length_b [6.1043] _cell_length_c [6.1043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [SbIrS] _chemical_formula_sum '[Sb4 Ir4 S4]' _cell_volume [227.4577] _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 [ Sb Sb0 4 0.1232 0.6232 0.8768 1 Ir Ir1 4 0.0135 0.0135 0.0135 1 S S2 4 0.1166 0.8834 0.3834 1 ]
1.4230057132667702
Ricci_MP
SbIrS
15.415
15.5911
15.6428
15.6386
mp-8924
1
417282048911913.7
565910882434533.0
612031802963199.0
625565992369846.1
data_[Ba8Li4Fe8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.8607] _cell_length_b [11.7573] _cell_length_c [6.7978] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6749] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ba2LiFe2N3] _chemical_formula_sum '[Ba8 Li4 Fe8 N12]' _cell_volume [548.0959] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2466 0.0727 0.3994 1 Li Li1 4 0.0000 0.1930 0.7500 1 Fe Fe2 8 0.1356 0.2964 0.1013 1 N N3 8 0.1404 0.1476 0.0045 1 N N4 4 0.0000 0.3967 0.2500 1 ]
0.0
Ricci_MP
Ba2LiFe2N3
14.6204
14.7527
14.7868
14.7963
mp-25026
0
550590984788492.2
813008608364985.5
770613535641706.1
505668445619016.2
data_[Sm4Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9069] _cell_length_b [7.6030] _cell_length_c [5.4289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmMnO3] _chemical_formula_sum '[Sm4 Mn4 O12]' _cell_volume [243.8128] _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 0.0766 0.2500 0.9826 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1800 0.5518 0.2084 1 O O3 4 0.0326 0.7500 0.6056 1 ]
0.27419550946529
Ricci_MP
SmMnO3
14.7408
14.9101
14.8868
14.7039
mp-20892
0
138085934048811.06
268708158258150.75
388923579458847.2
444383475414656.8
data_[Zr4Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.3315] _cell_length_b [3.7618] _cell_length_c [7.0883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZrFeP] _chemical_formula_sum '[Zr4 Fe4 P4]' _cell_volume [168.8313] _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 [ Zr Zr0 4 0.0149 0.2500 0.1853 1 Fe Fe1 4 0.1459 0.2500 0.5618 1 P P2 4 0.2165 0.7500 0.3883 1 ]
0.0
Ricci_MP
ZrFeP
14.1401
14.4293
14.5899
14.6478
mp-773398
0
228593683268553.9
198252532702157.38
179691468472156.4
160667544632838.4
data_[Tm8W12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.0448] _cell_length_b [10.1617] _cell_length_c [17.1614] _cell_angle_alpha [90.0000] _cell_angle_beta [125.4088] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tm2(WO4)3] _chemical_formula_sum '[Tm8 W12 O48]' _cell_volume [1427.6982] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1371 0.0343 0.3818 1 Tm Tm1 4 0.3667 0.0296 0.1183 1 W W2 4 0.0355 0.6197 0.6429 1 W W3 4 0.2469 0.1194 0.6434 1 W W4 4 0.4740 0.7492 0.5000 1 O O5 4 0.0251 0.7088 0.1677 1 O O6 4 0.0631 0.0887 0.6372 1 O O7 4 0.0657 0.5169 0.7381 1 O O8 4 0.1526 0.0731 0.9688 1 O O9 4 0.2042 0.5968 0.6331 1 O O10 4 0.2120 0.0756 0.5307 1 O O11 4 0.2998 0.2071 0.1655 1 O O12 4 0.3195 0.6250 0.9349 1 O O13 4 0.3325 0.1741 0.4109 1 O O14 4 0.4149 0.0216 0.7383 1 O O15 4 0.4160 0.6404 0.5589 1 O O16 4 0.4954 0.6561 0.4176 1 ]
4.75159742686548
Ricci_MP
Tm2(WO4)3
14.3591
14.2972
14.2545
14.2059
mp-774297
1
1169969675527.3406
26255933431821.28
82067476411578.17
128846193836952.0
data_[Li18Mn6V6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.4958] _cell_length_b [8.4958] _cell_length_c [22.7696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Li3MnV(PO4)3] _chemical_formula_sum '[Li18 Mn6 V6 P18 O72]' _cell_volume [1423.2936] _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 9 0.0216 0.3861 0.7157 1 Li Li1 9 0.0436 0.6949 0.6167 1 Mn Mn2 3 0.0000 0.0000 0.1468 1 Mn Mn3 3 0.0000 0.0000 0.3492 1 V V4 3 0.0000 0.0000 0.6508 1 V V5 3 0.0000 0.0000 0.8524 1 P P6 9 0.0400 0.3701 0.9162 1 P P7 9 0.0477 0.6677 0.4168 1 O O8 9 0.0060 0.2050 0.1932 1 O O9 9 0.0074 0.8150 0.8077 1 O O10 9 0.0426 0.8267 0.0884 1 O O11 9 0.0903 0.8586 0.6991 1 O O12 9 0.0908 0.5598 0.0679 1 O O13 9 0.1749 0.4552 0.5748 1 O O14 9 0.1784 0.4142 0.9677 1 O O15 9 0.1925 0.4391 0.2693 1 ]
0.0
Ricci_MP
Li3MnV(PO4)3
12.0682
13.4192
13.9142
14.1101
mp-556321
0
544059808646564.0
641695078771465.9
663910000790444.6
651562712005728.9
data_[Li2Co1W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0430] _cell_length_b [5.6864] _cell_length_c [5.9338] _cell_angle_alpha [70.8410] _cell_angle_beta [88.7387] _cell_angle_gamma [64.0235] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Co(WO4)2] _chemical_formula_sum '[Li2 Co1 W2 O8]' _cell_volume [143.0042] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0416 0.9189 0.7491 1 Co Co1 1 0.5000 0.0000 0.0000 1 W W2 2 0.2679 0.4749 0.3382 1 O O3 2 0.1698 0.2783 0.6672 1 O O4 2 0.2461 0.2458 0.1942 1 O O5 2 0.2733 0.7613 0.0772 1 O O6 2 0.3175 0.7190 0.5436 1 ]
2.66509654094033
Ricci_MP
Li2Co(WO4)2
14.7356
14.8073
14.8221
14.814
mp-7361
0
43273024236605.82
129701432993345.86
290929096350753.06
693344467828596.6
data_[Sr2Co4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0334] _cell_length_b [4.0334] _cell_length_c [10.9841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(CoGe)2] _chemical_formula_sum '[Sr2 Co4 Ge4]' _cell_volume [178.6886] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3590 1 ]
0.0
Ricci_MP
Sr(CoGe)2
13.6362
14.1129
14.4638
14.8409
mp-21332
0
714742046577863.9
887176740385755.0
952705618195215.2
972593848192340.4
data_[Li4Gd4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4156] _cell_length_b [3.4488] _cell_length_c [5.3657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiGdO2] _chemical_formula_sum '[Li4 Gd4 O8]' _cell_volume [211.2495] _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 0.0656 0.7500 0.4017 1 Gd Gd1 4 0.1405 0.2500 0.9525 1 O O2 4 0.0261 0.7500 0.7557 1 O O3 4 0.2039 0.7500 0.1933 1 ]
3.28159765367249
Ricci_MP
LiGdO2
14.8541
14.948
14.979
14.9879
mp-22682
0
16665381825.055016
9950105715335.535
22250170071611.008
42073531416699.76
data_[In8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4789] _cell_length_b [6.4789] _cell_length_c [6.4789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [In2Pt] _chemical_formula_sum '[In8 Pt4]' _cell_volume [271.9645] _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 [ In In0 8 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
In2Pt
10.2218
12.9978
13.3473
13.624
mp-672654
1
67632047991050.16
7869667256276.843
1508820506692.503
1803200817912.8467
data_[Zr24Co64Ge28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.5809] _cell_length_b [11.5809] _cell_length_c [11.5809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr6Co16Ge7] _chemical_formula_sum '[Zr24 Co64 Ge28]' _cell_volume [1553.2177] _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 [ Zr Zr0 24 0.0000 0.0000 0.2944 1 Co Co1 32 0.1208 0.1208 0.1208 1 Co Co2 32 0.1699 0.1699 0.6699 1 Ge Ge3 24 0.0000 0.2500 0.2500 1 Ge Ge4 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Zr6Co16Ge7
13.8302
12.896
12.1786
12.256
mp-2387
0
63447934187357.41
244368570200705.3
557420444145728.0
933590204395454.6
data_[Th8Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.6347] _cell_length_b [7.6347] _cell_length_c [5.5727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Th2Zn] _chemical_formula_sum '[Th8 Zn4]' _cell_volume [324.8234] _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 [ Th Th0 8 0.1581 0.3419 0.5000 1 Zn Zn1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Th2Zn
13.8024
14.388
14.7462
14.9702
mp-648072
0
139208927811170.48
115134983083619.3
95993270359348.5
76389777377937.61
data_[Na16P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [12.6449] _cell_length_b [12.6449] _cell_length_c [7.4858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [NaPO3] _chemical_formula_sum '[Na16 P16 O48]' _cell_volume [1196.9201] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 16 0.0815 0.3960 0.5181 1 P P1 16 0.1396 0.2996 0.9353 1 O O2 16 0.0719 0.3966 0.9184 1 O O3 16 0.1109 0.2066 0.0470 1 O O4 16 0.1595 0.2612 0.7286 1 ]
4.74129791807447
Ricci_MP
NaPO3
14.1437
14.0612
13.9822
13.883
mp-30768
0
444349152811618.5
979933545037920.0
1586861746208409.2
2515927902934667.0
data_[Li14Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.5318] _cell_length_b [4.7432] _cell_length_c [9.4616] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1045] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Li7Sn3] _chemical_formula_sum '[Li14 Sn6]' _cell_volume [367.8646] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0056 0.2500 0.3792 1 Li Li1 2 0.0070 0.7500 0.1273 1 Li Li2 2 0.1878 0.2500 0.1698 1 Li Li3 2 0.1996 0.2500 0.6817 1 Li Li4 2 0.3963 0.7500 0.7249 1 Li Li5 2 0.3983 0.2500 0.9856 1 Li Li6 2 0.4002 0.2500 0.4662 1 Sn Sn7 2 0.1940 0.7500 0.9144 1 Sn Sn8 2 0.1971 0.7500 0.4323 1 Sn Sn9 2 0.4042 0.7500 0.2240 1 ]
0.0
Ricci_MP
Li7Sn3
14.6477
14.9912
15.2005
15.4007
mp-763860
1
356021166062088.7
679297366460211.9
1003784160126787.2
1341993531255088.8
data_[Mn4O2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2012] _cell_length_b [6.2012] _cell_length_c [4.8619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mn2OF3] _chemical_formula_sum '[Mn4 O2 F6]' _cell_volume [161.9189] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 0.0000 0.5000 0.5000 1 Mn Mn1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.6551 1 F F3 6 0.1622 0.3243 0.2579 1 ]
0.0
Ricci_MP
Mn2OF3
14.5515
14.8321
15.0016
15.1278
mp-10454
0
839261945825306.6
792336445750038.9
768363756120227.5
996973646259603.4
data_[Sm4Ti4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1036] _cell_length_b [4.1036] _cell_length_c [15.8255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SmTiGe] _chemical_formula_sum '[Sm4 Ti4 Ge4]' _cell_volume [266.4962] _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 0.0000 0.3261 1 Ti Ti1 4 0.0000 0.5000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.1185 1 ]
0.0
Ricci_MP
SmTiGe
14.9239
14.8989
14.8856
14.9987
mp-21584
1
188972793588063.84
184554608129639.84
222044141955892.4
371312785691148.7
data_[Ta22Co4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [12.1947] _cell_length_b [19.6412] _cell_length_c [3.4378] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Ta11(CoSe4)2] _chemical_formula_sum '[Ta22 Co4 Se16]' _cell_volume [823.4122] _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 0.0539 0.2423 0.0000 1 Ta Ta1 4 0.0607 0.1158 0.5000 1 Ta Ta2 4 0.1526 0.7884 0.5000 1 Ta Ta3 4 0.1740 0.3532 0.5000 1 Ta Ta4 4 0.1799 0.9466 0.5000 1 Ta Ta5 2 0.0000 0.0000 0.0000 1 Co Co6 4 0.0934 0.8716 0.0000 1 Se Se7 4 0.0403 0.6744 0.5000 1 Se Se8 4 0.1099 0.4457 0.0000 1 Se Se9 4 0.2044 0.0548 0.0000 1 Se Se10 4 0.2163 0.2143 0.5000 1 ]
0.0
Ricci_MP
Ta11(CoSe4)2
14.2764
14.2661
14.3464
14.5697
mp-981549
1
199153613527527.9
187539509391506.62
86349152646011.84
58265393602058.79
data_[Y6Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.2333] _cell_length_b [7.2333] _cell_length_c [5.8106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Y3Th] _chemical_formula_sum '[Y6 Th2]' _cell_volume [263.2787] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.1681 0.3361 0.2500 1 Th Th1 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
Y3Th
14.2992
14.2731
13.9363
13.7654
mp-7639
1
570020090693042.9
1518188906797379.0
2597591089244588.5
4105903454594197.0
data_[Na8Cu4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.6909] _cell_length_b [6.9433] _cell_length_c [5.2469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Na2CuP] _chemical_formula_sum '[Na8 Cu4 P4]' _cell_volume [316.6160] _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 8 0.1740 0.1429 0.7500 1 Cu Cu1 4 0.0000 0.5000 0.0000 1 P P2 4 0.0000 0.2379 0.2500 1 ]
0.67659745398697
Ricci_MP
Na2CuP
14.7559
15.1813
15.4146
15.6134
mp-22991
0
499573629093768.8
573955329832329.1
614850490115100.0
581231769410039.6
data_[Cs2V2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.2898] _cell_length_b [8.2898] _cell_length_c [6.9640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CsVI3] _chemical_formula_sum '[Cs2 V2 I6]' _cell_volume [414.4504] _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 [ Cs Cs0 2 0.3333 0.6667 0.2500 1 V V1 2 0.0000 0.0000 0.0000 1 I I2 6 0.1583 0.3165 0.7500 1 ]
0.60349407124708
Ricci_MP
CsVI3
14.6986
14.7589
14.7888
14.7643
mp-777964
1
194743550059449.2
183862871417000.62
177007829193062.72
289524388615897.94
data_[Na8Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0011] _cell_length_b [10.3518] _cell_length_c [5.9525] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8472] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2BiO3] _chemical_formula_sum '[Na8 Bi4 O12]' _cell_volume [347.8210] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1588 0.5000 1 Na Na1 2 0.0000 0.0000 0.0000 1 Na Na2 2 0.0000 0.5000 0.5000 1 Bi Bi3 4 0.0000 0.3331 0.0000 1 O O4 8 0.2447 0.3182 0.7809 1 O O5 4 0.2140 0.5000 0.2252 1 ]
0.0
Ricci_MP
Na2BiO3
14.2895
14.2645
14.248
14.4617
mp-23427
0
527833804117101.3
529552129036773.25
511844142039391.5
484732202890244.7
data_[Ti12Bi16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [5.4704] _cell_length_b [33.4157] _cell_length_c [5.5359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [41] _chemical_formula_structural [Ti3(BiO3)4] _chemical_formula_sum '[Ti12 Bi16 O48]' _cell_volume [1011.9570] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.0034 0.1272 0.5457 1 Ti Ti1 4 0.0000 0.0000 0.5389 1 Bi Bi2 8 0.0030 0.4340 0.4969 1 Bi Bi3 8 0.0252 0.2885 0.4687 1 O O4 8 0.0642 0.3207 0.0551 1 O O5 8 0.0765 0.0579 0.5914 1 O O6 8 0.2034 0.1239 0.8591 1 O O7 8 0.2233 0.3909 0.7930 1 O O8 8 0.2411 0.2492 0.7427 1 O O9 8 0.2471 0.4898 0.3249 1 ]
2.4280989932116603
Ricci_MP
Ti3(BiO3)4
14.7225
14.7239
14.7091
14.6855
mp-721294
0
122278932497433.3
84356262125023.62
63254882927633.71
46961595446792.22
data_[Na4B20H16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7751] _cell_length_b [8.1879] _cell_length_c [13.0977] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5348] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaB5(H2O5)2] _chemical_formula_sum '[Na4 B20 H16 O40]' _cell_volume [902.1509] _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 0.0786 0.7392 0.7360 1 B B1 4 0.0384 0.2230 0.5708 1 B B2 4 0.2294 0.0618 0.1306 1 B B3 4 0.2351 0.2203 0.9702 1 B B4 4 0.2788 0.0934 0.8107 1 B B5 4 0.4513 0.1859 0.3949 1 H H6 4 0.1041 0.5296 0.9427 1 H H7 4 0.3168 0.5471 0.1944 1 H H8 4 0.3844 0.6063 0.7033 1 H H9 4 0.4032 0.0048 0.5524 1 O O10 4 0.0815 0.6363 0.9065 1 O O11 4 0.0963 0.1477 0.1403 1 O O12 4 0.0996 0.1857 0.4880 1 O O13 4 0.1756 0.1328 0.8678 1 O O14 4 0.2415 0.5312 0.2380 1 O O15 4 0.2793 0.5641 0.7027 1 O O16 4 0.3013 0.1023 0.0554 1 O O17 4 0.3609 0.1607 0.4633 1 O O18 4 0.4196 0.1831 0.8232 1 O O19 4 0.4238 0.5855 0.1063 1 ]
5.572306613590616
Ricci_MP
NaB5(H2O5)2
14.0874
13.9261
13.8011
13.6717
mp-149
0
2207529921032618.0
3688217844973725.5
4933522091796167.0
6367637780595795.0
data_[Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [5.4687] _cell_length_b [5.4687] _cell_length_c [5.4687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Si] _chemical_formula_sum '[Si8]' _cell_volume [163.5532] _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 [ Si Si0 8 0.0000 0.0000 0.5000 1 ]
0.6244060197434901
Ricci_MP
Si
15.3439
15.5668
15.6932
15.804
mp-768986
1
701768271413586.0
1137327069926651.0
1365672205534776.8
1471454738949151.5
data_[Li40Bi8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [13.6564] _cell_length_b [13.6564] _cell_length_c [4.8780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Li5BiO4] _chemical_formula_sum '[Li40 Bi8 O32]' _cell_volume [909.7282] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.1102 0.3555 0.5726 1 Li Li1 8 0.1281 0.1281 0.5000 1 Li Li2 8 0.2403 0.2403 0.0000 1 Li Li3 4 0.0000 0.5000 0.0941 1 Li Li4 2 0.0000 0.0000 0.0000 1 Li Li5 2 0.0000 0.0000 0.5000 1 Bi Bi6 8 0.0000 0.2274 0.0510 1 O O7 16 0.1389 0.2639 0.2817 1 O O8 8 0.0000 0.1168 0.7155 1 O O9 8 0.0000 0.3807 0.8414 1 ]
1.9052050409579
Ricci_MP
Li5BiO4
14.8462
15.0559
15.1353
15.1677
mp-628614
1
498161182880372.0
672715116464085.9
643249232378446.6
540794851700506.8
data_[Ce4Si14Rh30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [8.9307] _cell_length_b [8.9307] _cell_length_c [8.9307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ce2Si7Rh15] _chemical_formula_sum '[Ce4 Si14 Rh30]' _cell_volume [712.2966] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.5000 1 Ce Ce1 1 0.5000 0.5000 0.5000 1 Si Si2 8 0.2124 0.2124 0.2124 1 Si Si3 6 0.1353 0.5000 0.5000 1 Rh Rh4 12 0.0000 0.3232 0.3232 1 Rh Rh5 12 0.2621 0.2621 0.5000 1 Rh Rh6 6 0.0000 0.0000 0.2272 1 ]
0.0
Ricci_MP
Ce2Si7Rh15
14.6974
14.8278
14.8084
14.733
mp-781681
0
124583433898809.7
114354584709866.3
113799393069992.58
112287193161968.95
data_[Li4Mn4P16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.4631] _cell_length_b [7.9627] _cell_length_c [9.1675] _cell_angle_alpha [90.0000] _cell_angle_beta [121.6447] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiMn(PO3)4] _chemical_formula_sum '[Li4 Mn4 P16 O48]' _cell_volume [960.9476] _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 0.0000 1 Mn Mn1 4 0.0000 0.3239 0.2500 1 P P2 8 0.1359 0.4374 0.6380 1 P P3 8 0.1476 0.1983 0.1039 1 O O4 8 0.0640 0.4739 0.6958 1 O O5 8 0.0898 0.1116 0.9364 1 O O6 8 0.1012 0.1790 0.2143 1 O O7 8 0.1021 0.3095 0.4937 1 O O8 8 0.1700 0.3941 0.0861 1 O O9 8 0.2372 0.3681 0.7972 1 ]
1.08230558164764
Ricci_MP
LiMn(PO3)4
14.0955
14.0583
14.0561
14.0503
mp-555391
0
1088691766106969.4
1320523899601654.2
1449031478174521.2
1430345412138115.0
data_[Na1V1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1678] _cell_length_b [4.1678] _cell_length_c [4.1678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaVF3] _chemical_formula_sum '[Na1 V1 F3]' _cell_volume [72.3989] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.5000 0.5000 1 ]
0.70250269142169
Ricci_MP
NaVF3
15.0369
15.1207
15.1611
15.1554
mp-17869
1
619884408318403.9
101987761464644.16
40295163614242.03
121777477059475.6
data_[Na4Cu4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4600] _cell_length_b [5.6338] _cell_length_c [8.0158] _cell_angle_alpha [89.2934] _cell_angle_beta [87.6093] _cell_angle_gamma [86.3000] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NaCuF3] _chemical_formula_sum '[Na4 Cu4 F12]' _cell_volume [245.8289] _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 2 0.0260 0.9403 0.2581 1 Na Na1 2 0.4917 0.4454 0.2398 1 Cu Cu2 1 0.0000 0.5000 0.0000 1 Cu Cu3 1 0.0000 0.5000 0.5000 1 Cu Cu4 1 0.5000 0.0000 0.0000 1 Cu Cu5 1 0.5000 0.0000 0.5000 1 F F6 2 0.1062 0.4579 0.7719 1 F F7 2 0.1965 0.1987 0.4528 1 F F8 2 0.2057 0.2079 0.0631 1 F F9 2 0.2767 0.6775 0.4375 1 F F10 2 0.3205 0.7264 0.0537 1 F F11 2 0.3907 0.9581 0.7271 1 ]
0.08069535883683
Ricci_MP
NaCuF3
14.7923
14.0085
13.6053
14.0856
mp-672260
0
3567686959121.428
3373020956908.2144
2933178948152.564
2349080783353.1704
data_[P8N8Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [13.5607] _cell_length_b [13.5607] _cell_length_c [7.7238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [PNCl2] _chemical_formula_sum '[P8 N8 Cl16]' _cell_volume [1420.3634] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 8 0.0678 0.7946 0.7136 1 N N1 8 0.1560 0.8437 0.7929 1 Cl Cl2 8 0.0396 0.7728 0.4600 1 Cl Cl3 8 0.0563 0.2545 0.8286 1 ]
2.1645023177598404
Ricci_MP
PNCl2
12.5524
12.528
12.4673
12.3709
mp-28548
0
591716446216240.1
587450543052697.4
563453966843613.9
533167151082836.8
data_[Li16Ge2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [5.5661] _cell_length_b [5.5661] _cell_length_c [10.8508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [185] _chemical_formula_structural [Li8GeO6] _chemical_formula_sum '[Li16 Ge2 O12]' _cell_volume [291.1332] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.3113 0.2701 1 Li Li1 6 0.0000 0.3978 0.6302 1 Li Li2 4 0.3333 0.6667 0.4106 1 Ge Ge3 2 0.0000 0.0000 0.4996 1 O O4 6 0.0000 0.3050 0.4526 1 O O5 4 0.3333 0.6667 0.2190 1 O O6 2 0.0000 0.0000 0.1671 1 ]
3.48769667502813
Ricci_MP
Li8GeO6
14.7721
14.769
14.7509
14.7269
mp-583463
0
501787986560385.2
430507617174677.3
277883970236217.25
177423468025900.75
data_[Fe6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.1876] _cell_length_b [6.1876] _cell_length_c [18.7047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [FeCl3] _chemical_formula_sum '[Fe6 Cl18]' _cell_volume [620.1891] _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 [ Fe Fe0 2 0.3333 0.6667 0.6666 1 Fe Fe1 2 0.6667 0.3333 0.3359 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 Fe Fe3 1 0.3333 0.6667 0.0000 1 Cl Cl4 6 0.0008 0.3644 0.5919 1 Cl Cl5 6 0.0332 0.3333 0.9261 1 Cl Cl6 6 0.3676 0.0008 0.2606 1 ]
0.43339571073822
Ricci_MP
FeCl3
14.7005
14.634
14.4439
14.249
mp-9059
0
584570365436994.1
1032899777288355.6
1370963313202173.8
1532775594433717.0
data_[K3Li18Ta3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3167] _cell_length_b [8.3167] _cell_length_c [7.2901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KLi6TaO6] _chemical_formula_sum '[K3 Li18 Ta3 O18]' _cell_volume [436.6809] _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 [ K K0 3 0.0000 0.0000 0.5000 1 Li Li1 18 0.0000 0.3435 0.0000 1 Ta Ta2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0974 0.5487 0.8197 1 ]
4.381903565743521
Ricci_MP
KLi6TaO6
14.7668
15.0141
15.137
15.1855
mp-756205
1
343894627799068.75
888521697171842.4
1554445277472728.0
2415084362211167.5
data_[Sc4Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9097] _cell_length_b [8.1041] _cell_length_c [5.6006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ScBiO3] _chemical_formula_sum '[Sc4 Bi4 O12]' _cell_volume [268.2268] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0456 0.2500 0.0106 1 O O2 8 0.1931 0.5577 0.8135 1 O O3 4 0.0371 0.7500 0.3847 1 ]
2.7215057396821103
Ricci_MP
ScBiO3
14.5364
14.9487
15.1916
15.3829
mp-29266
0
482941818092965.2
745621538486082.4
817994073057213.6
735613789082025.6
data_[Cs4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.2861] _cell_length_b [7.3548] _cell_length_c [9.1019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CsS] _chemical_formula_sum '[Cs4 S4]' _cell_volume [353.8637] _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 4 0.0000 0.5000 0.2728 1 S S1 4 0.0000 0.1444 0.0000 1 ]
1.73630398133888
Ricci_MP
CsS
14.6839
14.8725
14.9128
14.8666
mp-769670
1
83392022935376.83
163976910752916.78
220685012613963.6
222832154244448.16
data_[Cr2Ir2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.3756] _cell_length_b [6.4903] _cell_length_c [3.1176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CrIrO4] _chemical_formula_sum '[Cr2 Ir2 O8]' _cell_volume [129.0049] _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 [ Cr Cr0 2 0.0000 0.0000 0.5000 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 O O2 4 0.0000 0.3098 0.5000 1 O O3 4 0.1959 0.0000 0.0000 1 ]
0.0
Ricci_MP
CrIrO4
13.9211
14.2148
14.3438
14.348
mp-691074
1
654891045797645.9
687164246770872.9
306684725286244.44
83397967521436.73
data_[Sr2Pr2Ga2Cu2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8306] _cell_length_b [6.0741] _cell_length_c [8.1775] _cell_angle_alpha [74.1597] _cell_angle_beta [71.3366] _cell_angle_gamma [88.6970] _symmetry_Int_Tables_number [1] _chemical_formula_structural [SrPrGaCuO5] _chemical_formula_sum '[Sr2 Pr2 Ga2 Cu2 O10]' _cell_volume [263.3001] _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 1 0.3018 0.9967 0.2745 1 Sr Sr1 1 0.8256 0.3517 0.2517 1 Pr Pr2 1 0.1309 0.5787 0.8227 1 Pr Pr3 1 0.6368 0.1335 0.7753 1 Ga Ga4 1 0.2264 0.4196 0.4625 1 Ga Ga5 1 0.7012 0.7199 0.5289 1 Cu Cu6 1 0.0075 0.9997 0.9924 1 Cu Cu7 1 0.4890 0.6407 0.0135 1 O O8 1 0.0275 0.6561 0.5282 1 O O9 1 0.1530 0.7237 0.0708 1 O O10 1 0.2524 0.2150 0.9867 1 O O11 1 0.4291 0.4156 0.2429 1 O O12 1 0.4781 0.4439 0.5722 1 O O13 1 0.5253 0.7752 0.7443 1 O O14 1 0.6789 0.9453 0.3414 1 O O15 1 0.8097 0.8062 0.9401 1 O O16 1 0.8292 0.2691 0.9377 1 O O17 1 0.9974 0.1854 0.5141 1 ]
0.2478004779635701
Ricci_MP
SrPrGaCuO5
14.8162
14.8371
14.4867
13.9212
mp-1347
0
3524140944125565.0
3951330466128809.5
2889370776705232.5
860394210402785.4
data_[Th12P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.6464] _cell_length_b [8.6464] _cell_length_c [8.6464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Th3P4] _chemical_formula_sum '[Th12 P16]' _cell_volume [646.4006] _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 [ Th Th0 12 0.0000 0.2500 0.3750 1 P P1 16 0.0792 0.0792 0.0792 1 ]
0.26210004933952
Ricci_MP
Th3P4
15.5471
15.5967
15.4608
14.9347
mp-754937
0
37011974322048.086
141507772162636.9
313223111748608.6
695975491214487.1
data_[Li2Ti6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [14.2427] _cell_length_b [2.9626] _cell_length_c [5.0031] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5043] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiTi3O6] _chemical_formula_sum '[Li2 Ti6 O12]' _cell_volume [210.9092] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2138 0.0000 0.0649 1 Ti Ti1 2 0.1520 0.5000 0.5303 1 Ti Ti2 2 0.3468 0.0000 0.4793 1 Ti Ti3 2 0.4964 0.5000 0.0001 1 O O4 2 0.0696 0.5000 0.8245 1 O O5 2 0.0999 0.0000 0.3041 1 O O6 2 0.2286 0.0000 0.6970 1 O O7 2 0.2687 0.5000 0.2900 1 O O8 2 0.4044 0.5000 0.6863 1 O O9 2 0.4321 0.0000 0.1838 1 ]
0.0
Ricci_MP
LiTi3O6
13.5683
14.1508
14.4959
14.8426
mp-625136
0
1392111106941492.0
1578892522923796.0
1598611588898929.2
1490369858944844.2
data_[Cs4H4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.4890] _cell_length_b [12.0846] _cell_length_c [4.5466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [CsHO] _chemical_formula_sum '[Cs4 H4 O4]' _cell_volume [246.6416] _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 4 0.0000 0.1400 0.7409 1 H H1 4 0.0000 0.4514 0.6172 1 O O2 4 0.0000 0.3879 0.7516 1 ]
3.43290655362602
Ricci_MP
CsHO
15.1437
15.1984
15.2037
15.1733
mp-767938
1
280362707511606.72
212068128445170.84
167985476150497.47
130600129508028.84
data_[Li4Fe4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2049] _cell_length_b [10.1726] _cell_length_c [8.4818] _cell_angle_alpha [90.0000] _cell_angle_beta [126.3203] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiFeSiO4] _chemical_formula_sum '[Li4 Fe4 Si4 O16]' _cell_volume [361.8390] _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 0.2864 0.6401 0.9813 1 Fe Fe1 4 0.4962 0.0896 0.7976 1 Si Si2 4 0.2020 0.1863 0.0098 1 O O3 4 0.1452 0.6944 0.5268 1 O O4 4 0.1539 0.1227 0.8159 1 O O5 4 0.3578 0.1637 0.5513 1 O O6 4 0.4402 0.0922 0.2036 1 ]
2.8671002490250403
Ricci_MP
LiFeSiO4
14.4477
14.3265
14.2253
14.1159
mp-6467
0
293820794513329.7
297775057252940.5
244869076639452.4
78724711246342.02
data_[Na8Cu4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.8398] _cell_length_b [5.8384] _cell_length_c [8.1330] _cell_angle_alpha [90.0000] _cell_angle_beta [114.8619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na2CuP2O7] _chemical_formula_sum '[Na8 Cu4 P8 O28]' _cell_volume [639.3466] _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 8 0.2282 0.1419 0.7995 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 P P2 8 0.1048 0.3381 0.3438 1 O O3 8 0.1020 0.2120 0.5085 1 O O4 8 0.1091 0.1677 0.2003 1 O O5 8 0.1876 0.4878 0.8984 1 O O6 4 0.0000 0.4765 0.2500 1 ]
0.49300224708355
Ricci_MP
Na2CuP2O7
14.4681
14.4739
14.3889
13.8961
mp-27197
1
285662249211723.0
664068528535960.0
1060799940699466.6
1612247628593916.0
data_[Na16As8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.0554] _cell_length_b [10.2874] _cell_length_c [12.5278] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7377] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na4As2O7] _chemical_formula_sum '[Na16 As8 O28]' _cell_volume [779.5147] _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 8 0.1571 0.1780 0.3722 1 Na Na1 8 0.1908 0.4860 0.9049 1 As As2 8 0.1440 0.1523 0.8610 1 O O3 8 0.0661 0.1783 0.5561 1 O O4 8 0.1776 0.4653 0.0940 1 O O5 8 0.2332 0.2115 0.1855 1 O O6 4 0.0000 0.0660 0.7500 1 ]
3.19159600155554
Ricci_MP
Na4As2O7
14.4559
14.8222
15.0256
15.2074
mp-3928
1
263183554573363.47
647300740896414.9
1072849653167222.0
1677303909025777.8
data_[Na20P12O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.3123] _cell_length_b [5.2917] _cell_length_c [11.3420] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5228] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na5P3O10] _chemical_formula_sum '[Na20 P12 O40]' _cell_volume [977.1919] _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 8 0.0417 0.2636 0.4621 1 Na Na1 8 0.1603 0.2708 0.2063 1 Na Na2 4 0.2500 0.2500 0.5000 1 P P3 8 0.1468 0.1967 0.9000 1 P P4 4 0.0000 0.3080 0.7500 1 O O5 8 0.0376 0.4564 0.6527 1 O O6 8 0.0659 0.1076 0.8062 1 O O7 8 0.1205 0.0902 0.0177 1 O O8 8 0.1517 0.4842 0.8932 1 O O9 8 0.2175 0.0520 0.8499 1 ]
4.52869537597629
Ricci_MP
Na5P3O10
14.4203
14.8111
15.0305
15.2246
mp-676389
1
1194048074624430.2
2507304164696503.5
3942193287977553.0
6237498602966728.0
data_[Yb2Zr8O19] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.6568] _cell_length_b [3.6568] _cell_length_c [25.9153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Yb2Zr8O19] _chemical_formula_sum '[Yb2 Zr8 O19]' _cell_volume [346.5401] _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 2 0.0000 0.5000 0.9463 1 Zr Zr1 2 0.0000 0.5000 0.1486 1 Zr Zr2 2 0.0000 0.5000 0.3492 1 Zr Zr3 2 0.0000 0.5000 0.5507 1 Zr Zr4 2 0.0000 0.5000 0.7508 1 O O5 2 0.0000 0.0000 0.1061 1 O O6 2 0.0000 0.0000 0.2014 1 O O7 2 0.0000 0.0000 0.3018 1 O O8 2 0.0000 0.0000 0.3988 1 O O9 2 0.5000 0.5000 0.1022 1 O O10 2 0.5000 0.5000 0.2018 1 O O11 2 0.5000 0.5000 0.3012 1 O O12 2 0.5000 0.5000 0.4007 1 O O13 1 0.0000 0.0000 0.0000 1 O O14 1 0.0000 0.0000 0.5000 1 O O15 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Yb2Zr8O19
15.077
15.3992
15.5957
15.795
mp-757407
0
664902076081380.9
540895525927474.3
459557337491528.5
367861827408913.6
data_[Sr8Tl8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.0990] _cell_length_b [14.1241] _cell_length_c [7.0852] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5138] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr2Tl2O5] _chemical_formula_sum '[Sr8 Tl8 O20]' _cell_volume [585.1689] _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 0.0631 0.2367 0.7622 1 Sr Sr1 4 0.4539 0.6133 0.3642 1 Tl Tl2 4 0.4550 0.6069 0.8633 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 Tl Tl4 2 0.0000 0.0000 0.5000 1 O O5 4 0.1500 0.6390 0.5372 1 O O6 4 0.1661 0.6386 0.0357 1 O O7 4 0.2668 0.0541 0.8148 1 O O8 4 0.2921 0.0347 0.3236 1 O O9 4 0.3594 0.2343 0.5824 1 ]
0.94579967451395
Ricci_MP
Sr2Tl2O5
14.8228
14.7331
14.6623
14.5657
mp-8453
1
158136129599590.7
425929106208374.56
767516460091966.4
1339338031582397.8
data_[Rb2Na2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1299] _cell_length_b [4.1299] _cell_length_c [6.6505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [RbNaO] _chemical_formula_sum '[Rb2 Na2 O2]' _cell_volume [113.4336] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.3575 1 Na Na1 2 0.0000 0.0000 0.0000 1 O O2 2 0.0000 0.5000 0.8054 1 ]
1.98760111128598
Ricci_MP
RbNaO
14.199
14.6293
14.8851
15.1269
mp-27506
1
215680787704605.84
179884269958084.22
149815300229610.66
116334289373483.0
data_[K6W4Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [7.4333] _cell_length_b [7.4333] _cell_length_c [16.3052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [K3W2Cl9] _chemical_formula_sum '[K6 W4 Cl18]' _cell_volume [780.2318] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.3333 0.6667 0.5711 1 K K1 2 0.0000 0.0000 0.2500 1 W W2 4 0.3333 0.6667 0.3229 1 Cl Cl3 12 0.1214 0.3593 0.0964 1 Cl Cl4 6 0.0072 0.4391 0.7500 1 ]
1.34259607396047
Ricci_MP
K3W2Cl9
14.3338
14.255
14.1756
14.0657
mp-21223
1
6832993415212.087
23027786720744.57
48586519569510.5
107504892701134.6
data_[Yb4In8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3589] _cell_length_b [10.1336] _cell_length_c [7.7129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YbIn2Ni] _chemical_formula_sum '[Yb4 In8 Ni4]' _cell_volume [340.6877] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0618 0.2500 1 In In1 8 0.0000 0.3513 0.0524 1 Ni Ni2 4 0.0000 0.2184 0.7500 1 ]
0.0
Ricci_MP
YbIn2Ni
12.8346
13.3623
13.6865
14.0314
mp-761600
0
207759652601484.75
190208141301253.2
166203313367870.34
141274087464185.4
data_[Zn8Fe28O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.0625] _cell_length_b [6.0625] _cell_length_c [25.7113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Zn2Fe7O12] _chemical_formula_sum '[Zn8 Fe28 O48]' _cell_volume [944.9995] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.0000 0.0000 0.1664 1 Fe Fe1 16 0.0000 0.2499 0.9582 1 Fe Fe2 8 0.0000 0.2500 0.6250 1 Fe Fe3 4 0.0000 0.0000 0.5000 1 O O4 16 0.0000 0.2254 0.7041 1 O O5 16 0.0000 0.2292 0.3717 1 O O6 16 0.0000 0.2292 0.0382 1 ]
1.13720454858519
Ricci_MP
Zn2Fe7O12
14.3176
14.2792
14.2206
14.1501
mp-631576
0
217304059995989.56
416125326051162.8
646910904969594.6
995577934447337.6
data_[Mo4Pt8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4445] _cell_length_b [6.4445] _cell_length_c [6.4445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MoPt2Br] _chemical_formula_sum '[Mo4 Pt8 Br4]' _cell_volume [267.6488] _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 [ Mo Mo0 4 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.2500 0.2500 0.7500 1 Br Br3 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
MoPt2Br
14.3371
14.6192
14.8108
14.9981
mp-738635
0
367501489124458.6
568499945900299.9
566215608411954.4
497969650163373.44
data_[Na8Zn8P16H8Cl8O56] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [8.0198] _cell_length_b [8.0198] _cell_length_c [22.6064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [NaZnP2HClO7] _chemical_formula_sum '[Na8 Zn8 P16 H8 Cl8 O56]' _cell_volume [1453.9820] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1452 0.8548 0.7500 1 Na Na1 4 0.1506 0.8494 0.2500 1 Zn Zn2 8 0.0013 0.5087 0.6297 1 P P3 8 0.1255 0.1368 0.8911 1 P P4 8 0.1259 0.1402 0.6070 1 H H5 8 0.1615 0.7143 0.0302 1 Cl Cl6 8 0.1846 0.7831 0.5105 1 O O7 8 0.0082 0.9881 0.0798 1 O O8 8 0.0749 0.3127 0.5833 1 O O9 8 0.0804 0.2967 0.0853 1 O O10 8 0.0882 0.3073 0.9198 1 O O11 8 0.0998 0.2992 0.4182 1 O O12 8 0.1024 0.1289 0.8243 1 O O13 8 0.1096 0.1147 0.6753 1 ]
0.0
Ricci_MP
NaZnP2HClO7
14.5653
14.7547
14.753
14.6972
mp-27640
1
695900690141654.5
1104005669271800.4
1322251131245369.2
1429792112199024.8
data_[Cd4I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.7040] _cell_length_b [5.9248] _cell_length_c [17.6894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Cd(IO3)2] _chemical_formula_sum '[Cd4 I8 O24]' _cell_volume [597.8157] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2089 0.3283 0.9059 1 I I1 4 0.0314 0.6371 0.0773 1 I I2 4 0.2446 0.7848 0.7083 1 O O3 4 0.0168 0.4668 0.7925 1 O O4 4 0.0457 0.8945 0.4840 1 O O5 4 0.0462 0.0196 0.1629 1 O O6 4 0.1096 0.0060 0.3385 1 O O7 4 0.1383 0.6264 0.6243 1 O O8 4 0.2173 0.3167 0.4541 1 ]
3.2538964649030104
Ricci_MP
Cd(IO3)2
14.8425
15.043
15.1213
15.1553
mp-767896
1
454749828366707.0
728524101533298.4
858717931853000.0
895052563642611.6
data_[Li8Si4Ni4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.6652] _cell_length_b [6.3409] _cell_length_c [4.9956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Li2SiNiO4] _chemical_formula_sum '[Li8 Si4 Ni4 O16]' _cell_volume [337.8346] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1661 0.0061 0.7029 1 Si Si1 4 0.0836 0.2500 0.1914 1 Ni Ni2 4 0.0855 0.7500 0.3011 1 O O3 8 0.1581 0.0378 0.2988 1 O O4 4 0.0633 0.7500 0.7038 1 O O5 4 0.0840 0.2500 0.8598 1 ]
3.11269659405347
Ricci_MP
Li2SiNiO4
14.6578
14.8624
14.9339
14.9518
mp-770562
1
692492210002743.0
806673119458235.1
812409954562017.1
743324574688193.1
data_[Li12Al2Cr2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3850] _cell_length_b [5.3850] _cell_length_c [9.7325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [Li6AlCrO6] _chemical_formula_sum '[Li12 Al2 Cr2 O12]' _cell_volume [244.4103] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 12 0.0626 0.3788 0.5770 1 Al Al1 2 0.3333 0.6667 0.2500 1 Cr Cr2 2 0.0000 0.0000 0.2500 1 O O3 12 0.0534 0.3485 0.3655 1 ]
2.99620465974881
Ricci_MP
Li6AlCrO6
14.8404
14.9067
14.9098
14.8712
mp-29286
0
495348503993375.5
728633504635856.1
828188315812950.0
857677633923699.4
data_[Tl4Sb4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6789] _cell_length_b [7.1077] _cell_length_c [8.4832] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1983] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TlSbF4] _chemical_formula_sum '[Tl4 Sb4 F16]' _cell_volume [458.2769] _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 0.1248 0.7490 0.4544 1 Sb Sb1 4 0.3725 0.2000 0.7850 1 F F2 4 0.1174 0.1111 0.8026 1 F F3 4 0.2510 0.0621 0.2071 1 F F4 4 0.3172 0.1049 0.5621 1 F F5 4 0.4082 0.6601 0.3128 1 ]
3.865894093606341
Ricci_MP
TlSbF4
14.6949
14.8625
14.9181
14.9333
mp-22775
0
219888665385579.28
248225169996795.6
483739374468494.7
1211957319946420.8
data_[Sr2Sb24Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.4137] _cell_length_b [9.4137] _cell_length_c [9.4137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Sr(Sb3Ru)4] _chemical_formula_sum '[Sr2 Sb24 Ru8]' _cell_volume [834.2278] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Sb Sb1 24 0.0000 0.1594 0.3424 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
Sr(Sb3Ru)4
14.3422
14.3948
14.6846
15.0835
mp-777089
0
377628918183178.5
440606890403182.56
409250912513927.75
344490568756746.44
data_[Li1V6O7F5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9406] _cell_length_b [5.6736] _cell_length_c [7.8193] _cell_angle_alpha [84.3814] _cell_angle_beta [87.5287] _cell_angle_gamma [85.4440] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiV6O7F5] _chemical_formula_sum '[Li1 V6 O7 F5]' _cell_volume [217.3036] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5007 0.7859 0.2169 1 V V1 1 0.0037 0.0077 0.9978 1 V V2 1 0.4478 0.4567 0.9795 1 V V3 1 0.5060 0.8186 0.6756 1 V V4 1 0.5607 0.2100 0.3404 1 V V5 1 0.9827 0.3408 0.6748 1 V V6 1 0.9968 0.6540 0.3413 1 O O7 1 0.1735 0.2849 0.8925 1 O O8 1 0.3097 0.7935 0.9061 1 O O9 1 0.3264 0.4859 0.2383 1 O O10 1 0.6761 0.8717 0.4260 1 O O11 1 0.6798 0.5210 0.7606 1 O O12 1 0.6863 0.1897 0.0932 1 O O13 1 0.8363 0.3725 0.4367 1 F F14 1 0.1782 0.9693 0.2405 1 F F15 1 0.1887 0.6390 0.5760 1 F F16 1 0.3134 0.1417 0.5745 1 F F17 1 0.8084 0.0219 0.7617 1 F F18 1 0.8221 0.6972 0.1020 1 ]
1.00380073921154
Ricci_MP
LiV6O7F5
14.5771
14.6441
14.612
14.5372
mp-769349
1
941140449457880.4
1649602682383320.0
2197327770225627.2
2805198407535752.5
data_[Ba2Ta12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9180] _cell_length_b [10.4031] _cell_length_c [15.2565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BaTa6O16] _chemical_formula_sum '[Ba2 Ta12 O32]' _cell_volume [621.8501] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.5000 0.0000 0.5998 1 Ta Ta1 4 0.0000 0.1843 0.1851 1 Ta Ta2 4 0.0000 0.1860 0.4338 1 Ta Ta3 2 0.0000 0.0000 0.0079 1 Ta Ta4 2 0.0000 0.0000 0.7947 1 O O5 4 0.0000 0.1225 0.8950 1 O O6 4 0.0000 0.1280 0.6961 1 O O7 4 0.0000 0.1494 0.3123 1 O O8 4 0.0000 0.1978 0.0488 1 O O9 4 0.5000 0.1780 0.4529 1 O O10 4 0.5000 0.1874 0.1845 1 O O11 2 0.0000 0.0000 0.1432 1 O O12 2 0.0000 0.0000 0.4772 1 O O13 2 0.5000 0.0000 0.0035 1 O O14 2 0.5000 0.0000 0.7867 1 ]
2.1885979981678703
Ricci_MP
BaTa6O16
14.9737
15.2174
15.3419
15.448
mp-95
0
278258847390892.03
686915932252873.2
953799139771880.0
1149597236878290.5
data_[Sr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [4.7535] _cell_length_b [4.7535] _cell_length_c [4.7535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Sr] _chemical_formula_sum '[Sr2]' _cell_volume [107.4123] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Sr
14.4444
14.8369
14.9795
15.0605
mp-556633
1
11064651856859.744
6755547904839.144
4852940850546.323
3409162376059.892
data_[Na6V2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6002] _cell_length_b [5.8294] _cell_length_c [9.8055] _cell_angle_alpha [90.0000] _cell_angle_beta [124.1672] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na3VF6] _chemical_formula_sum '[Na6 V2 F12]' _cell_volume [264.8588] _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 4 0.2747 0.0540 0.7594 1 Na Na1 2 0.5000 0.0000 0.5000 1 V V2 2 0.0000 0.0000 0.0000 1 F F3 4 0.1086 0.0629 0.2273 1 F F4 4 0.2412 0.7201 0.0744 1 F F5 4 0.3416 0.1783 0.0510 1 ]
2.54419636245035
Ricci_MP
Na3VF6
13.0439
12.8297
12.686
12.5326
mp-13972
1
641642883309519.5
1295400327804794.2
1893484526299822.8
2633793408665806.5
data_[Sm2Se1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9565] _cell_length_b [3.9565] _cell_length_c [6.9848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sm2SeO2] _chemical_formula_sum '[Sm2 Se1 O2]' _cell_volume [94.6900] _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 [ Sm Sm0 2 0.3333 0.6667 0.2896 1 Se Se1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.6256 1 ]
2.16599894387214
Ricci_MP
Sm2SeO2
14.8073
15.1124
15.2773
15.4206
mp-756182
0
737470455979113.6
797066248503828.9
763951244252735.6
673515129282325.9
data_[Rb4H4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6473] _cell_length_b [4.0690] _cell_length_c [8.0721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbHO] _chemical_formula_sum '[Rb4 H4 O4]' _cell_volume [218.3304] _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 0.0313 0.7500 0.1938 1 H H1 4 0.0672 0.7500 0.5377 1 O O2 4 0.2075 0.7500 0.5720 1 ]
3.07809731947548
Ricci_MP
RbHO
14.8677
14.9015
14.8831
14.8283
mp-973141
0
237135199799236.1
693732400599369.8
1318515044066594.2
2477080240401845.0
data_[Sc4Cd4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3900] _cell_length_b [6.3900] _cell_length_c [6.3900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScCdCu2] _chemical_formula_sum '[Sc4 Cd4 Cu8]' _cell_volume [260.9139] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
ScCdCu2
14.375
14.8412
15.1201
15.3939
mp-631532
1
13540105279440.557
15179405351437.846
23268451611609.19
22758563205103.125
data_[Ba4Be8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2510] _cell_length_b [7.2510] _cell_length_c [7.2510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaBe2Te] _chemical_formula_sum '[Ba4 Be8 Te4]' _cell_volume [381.2421] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Be Be1 8 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
BaBe2Te
13.1316
13.1813
13.3668
13.3571
mp-779269
1
83065073390983.67
55988149941001.59
42375002946444.82
31747552511751.586
data_[Li6Mn6F30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2822] _cell_length_b [8.2107] _cell_length_c [9.2435] _cell_angle_alpha [98.4474] _cell_angle_beta [95.6504] _cell_angle_gamma [100.8210] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiMnF5] _chemical_formula_sum '[Li6 Mn6 F30]' _cell_volume [532.4325] _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 2 0.2012 0.0773 0.8183 1 Li Li1 2 0.2206 0.6747 0.6026 1 Li Li2 2 0.3469 0.5878 0.2774 1 Mn Mn3 2 0.1658 0.6222 0.9638 1 Mn Mn4 2 0.1973 0.2893 0.5178 1 Mn Mn5 2 0.3276 0.9964 0.2204 1 F F6 2 0.0030 0.7727 0.6270 1 F F7 2 0.0038 0.5850 0.1194 1 F F8 2 0.0084 0.7425 0.8985 1 F F9 2 0.0519 0.4063 0.6173 1 F F10 2 0.0726 0.9521 0.1847 1 F F11 2 0.1321 0.1049 0.5984 1 F F12 2 0.2882 0.4933 0.4501 1 F F13 2 0.2948 0.6332 0.8103 1 F F14 2 0.3142 0.8330 0.3386 1 F F15 2 0.3189 0.5114 0.0625 1 F F16 2 0.3341 0.8207 0.0612 1 F F17 2 0.3345 0.1350 0.0855 1 F F18 2 0.3501 0.1748 0.3822 1 F F19 2 0.3929 0.3509 0.6685 1 F F20 2 0.4114 0.9700 0.7540 1 ]
1.3091941002723202
Ricci_MP
LiMnF5
13.9194
13.7481
13.6271
13.5017
mp-22922
1
142787169780273.88
384856301514847.25
701925043822787.4
1258496721407360.8
data_[Ag4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6224] _cell_length_b [5.6224] _cell_length_c [5.6224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgCl] _chemical_formula_sum '[Ag4 Cl4]' _cell_volume [177.7315] _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 [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Cl Cl1 4 0.0000 0.0000 0.5000 1 ]
0.9538950612123002
Ricci_MP
AgCl
14.1547
14.5853
14.8463
15.0999
mp-19105
0
446120769818484.94
441442153789357.7
402773836476987.1
341652384278659.2
data_[Na6Mo2N2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.3556] _cell_length_b [6.2939] _cell_length_c [5.7076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Na3MoNO3] _chemical_formula_sum '[Na6 Mo2 N2 O6]' _cell_volume [264.2375] _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 4 0.2446 0.6717 0.0102 1 Na Na1 2 0.0000 0.8353 0.5122 1 Mo Mo2 2 0.0000 0.1729 0.0026 1 N N3 2 0.0000 0.1763 0.6957 1 O O4 4 0.2092 0.3135 0.1035 1 O O5 2 0.0000 0.8905 0.1013 1 ]
3.5676029037330204
Ricci_MP
Na3MoNO3
14.6495
14.6449
14.6051
14.5336