Database
stringclasses
1 value
Reduced Formula
stringlengths
1
25
CIF
stringlengths
762
8.74k
Bandgap (eV)
stringlengths
3
6
Energy Above Hull (eV)
stringlengths
3
5
norm_Bandgap (eV)
stringlengths
3
6
norm_Energy Above Hull (eV)
stringlengths
3
6
MP
Ba3P2(SeO)4
data_[Ba6P4Se8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9098] _cell_length_b [7.2394] _cell_length_c [12.9065] _cell_angle_alpha [82.2943] _cell_angle_beta [78.8015] _cell_angle_gamma [80.9235] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ba3P2(SeO)4] _chemical_formula_sum '[Ba6 P4 Se8 O8]' _cell_volume [621.8132] _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 0.0455 0.1841 0.3509 1 Ba Ba1 2 0.2941 0.7322 0.1112 1 Ba Ba2 2 0.3517 0.3176 0.6249 1 P P3 2 0.1407 0.6948 0.3853 1 P P4 2 0.3914 0.8037 0.8094 1 Se Se5 2 0.2051 0.0592 0.8686 1 Se Se6 2 0.2409 0.5500 0.8612 1 Se Se7 2 0.3420 0.2359 0.1122 1 Se Se8 2 0.4585 0.8355 0.6329 1 O O9 2 0.0452 0.1742 0.5627 1 O O10 2 0.0694 0.5604 0.3200 1 O O11 2 0.2569 0.5930 0.4725 1 O O12 2 0.2807 0.8204 0.3053 1 ]
1.326
0.009
0.3686
0.014
MP
CoB10H23C13
data_[Co4B40H92C52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.6848] _cell_length_b [10.6101] _cell_length_c [17.6743] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4602] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CoB10H23C13] _chemical_formula_sum '[Co4 B40 H92 C52]' _cell_volume [1963.7310] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.2276 0.6652 0.9085 1 B B1 4 0.1690 0.7114 0.7848 1 B B2 4 0.1838 0.6589 0.3513 1 B B3 4 0.2436 0.6458 0.2658 1 B B4 4 0.3162 0.6547 0.4301 1 B B5 4 0.3428 0.7095 0.7629 1 B B6 4 0.3909 0.6008 0.8581 1 B B7 4 0.4096 0.6395 0.2905 1 B B8 4 0.4277 0.7230 0.9303 1 B B9 4 0.4565 0.6297 0.3928 1 B B10 4 0.4852 0.7347 0.8433 1 H H11 4 0.0655 0.0489 0.3728 1 H H12 4 0.0669 0.6956 0.7429 1 H H13 4 0.0751 0.0811 0.9607 1 H H14 4 0.0870 0.6056 0.3564 1 H H15 4 0.1139 0.0321 0.2403 1 H H16 4 0.1430 0.6660 0.5911 1 H H17 4 0.1430 0.1367 0.6412 1 H H18 4 0.1892 0.5853 0.2121 1 H H19 4 0.2014 0.1032 0.8285 1 H H20 4 0.2135 0.1762 0.0757 1 H H21 4 0.2434 0.1089 0.3044 1 H H22 4 0.2689 0.0411 0.2177 1 H H23 4 0.2912 0.0739 0.4760 1 H H24 4 0.3045 0.5960 0.4860 1 H H25 4 0.3186 0.6298 0.0695 1 H H26 4 0.3371 0.1102 0.9058 1 H H27 4 0.3580 0.1162 0.8087 1 H H28 4 0.3593 0.6734 0.7016 1 H H29 4 0.4080 0.2076 0.6617 1 H H30 4 0.4492 0.5037 0.8708 1 H H31 4 0.4600 0.5761 0.2494 1 H H32 4 0.4634 0.0569 0.0778 1 H H33 4 0.4973 0.6885 0.9884 1 C C34 4 0.0382 0.1605 0.9891 1 C C35 4 0.0420 0.6287 0.9376 1 C C36 4 0.0803 0.1813 0.5923 1 C C37 4 0.0827 0.7059 0.5395 1 C C38 4 0.1054 0.5170 0.9185 1 C C39 4 0.1185 0.2156 0.0553 1 C C40 4 0.1249 0.6872 0.0031 1 C C41 4 0.2167 0.0288 0.2650 1 C C42 4 0.2234 0.5036 0.9728 1 C C43 4 0.2392 0.6116 0.0218 1 C C44 4 0.2574 0.5953 0.8046 1 C C45 4 0.3012 0.0736 0.8474 1 C C46 4 0.3132 0.5695 0.3466 1 ]
1.536
0.129
0.3986
0.1127
MP
Rb12Sn2As6O
data_[Rb12Sn2As6O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [11.9802] _cell_length_b [11.9802] _cell_length_c [6.1237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb12Sn2As6O] _chemical_formula_sum '[Rb12 Sn2 As6 O1]' _cell_volume [761.1618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0866 0.5433 0.2494 1 Rb Rb1 6 0.1160 0.2319 0.2712 1 Sn Sn2 2 0.3333 0.6667 0.7512 1 As As3 6 0.2094 0.4188 0.7520 1 O O4 1 0.0000 0.0000 0.5000 1 ]
0.309
0.0
0.1478
0.0
MP
Al2CdSe4
data_[Al16Cd8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.9705] _cell_length_b [10.9705] _cell_length_c [10.9705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2CdSe4] _chemical_formula_sum '[Al16 Cd8 Se32]' _cell_volume [1320.3151] _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 [ Al Al0 16 0.1250 0.1250 0.6250 1 Cd Cd1 8 0.0000 0.0000 0.0000 1 Se Se2 32 0.1110 0.1110 0.3890 1 ]
1.261
0.046
0.3587
0.0509
MP
RbTeAu
data_[Rb2Te2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.0054] _cell_length_b [5.2522] _cell_length_c [7.3964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [RbTeAu] _chemical_formula_sum '[Rb2 Te2 Au2]' _cell_volume [233.2935] _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 0.2500 0.5000 0.7110 1 Te Te1 2 0.2500 0.0000 0.2952 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
1.108
0.016
0.3338
0.0221
MP
Cs5CoAgCl8
data_[Cs40Co8Ag8Cl64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [13.3553] _cell_length_b [24.0913] _cell_length_c [13.3385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [Cs5CoAgCl8] _chemical_formula_sum '[Cs40 Co8 Ag8 Cl64]' _cell_volume [4291.5948] _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 [ Cs Cs0 16 0.1576 0.0938 0.0041 1 Cs Cs1 8 0.0000 0.0932 0.6590 1 Cs Cs2 8 0.0000 0.0937 0.3403 1 Cs Cs3 8 0.2500 0.2500 0.2507 1 Co Co4 8 0.0000 0.2499 0.0000 1 Ag Ag5 8 0.2490 0.0000 0.2815 1 Cl Cl6 16 0.1362 0.1939 0.5005 1 Cl Cl7 16 0.2487 0.0999 0.7541 1 Cl Cl8 8 0.0000 0.1939 0.8638 1 Cl Cl9 8 0.0000 0.1940 0.1366 1 Cl Cl10 8 0.1484 0.0000 0.4901 1 Cl Cl11 4 0.0000 0.0000 0.1457 1 Cl Cl12 4 0.0000 0.0000 0.8535 1 ]
0.592
0.063
0.2288
0.0651
MP
TlBiF4
data_[Tl1Bi1F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0414] _cell_length_b [4.0414] _cell_length_c [6.6591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlBiF4] _chemical_formula_sum '[Tl1 Bi1 F4]' _cell_volume [108.7608] _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 [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 F F2 4 0.0000 0.5000 0.3031 1 ]
3.352
0.034
0.5748
0.0402
MP
Li6Mn5Ni3O16
data_[Li12Mn10Ni6O32] 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 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.1039] _cell_length_b [5.7859] _cell_length_c [9.4388] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2844] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li6Mn5Ni3O16] _chemical_formula_sum '[Li12 Mn10 Ni6 O32]' _cell_volume [551.6528] _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 0.0811 0.2543 0.9402 1 Li Li1 4 0.4093 0.2431 0.4531 1 Li Li2 2 0.1743 0.0000 0.4505 1 Li Li3 2 0.3357 0.5000 0.9407 1 Mn Mn4 4 0.0840 0.2524 0.2146 1 Mn Mn5 2 0.1706 0.5000 0.4897 1 Mn Mn6 2 0.1721 0.0000 0.7147 1 Mn Mn7 2 0.3401 0.0000 0.9848 1 Ni Ni8 4 0.4164 0.2487 0.7124 1 Ni Ni9 2 0.3318 0.5000 0.2129 1 O O10 4 0.0901 0.2457 0.5933 1 O O11 4 0.2334 0.2724 0.3458 1 O O12 4 0.2538 0.2188 0.8519 1 O O13 4 0.4236 0.2517 0.0923 1 O O14 2 0.0084 0.0000 0.3211 1 O O15 2 0.0114 0.0000 0.8205 1 O O16 2 0.0148 0.5000 0.3383 1 O O17 2 0.1565 0.5000 0.1033 1 O O18 2 0.1619 0.0000 0.1032 1 O O19 2 0.3253 0.0000 0.5968 1 O O20 2 0.3354 0.5000 0.5807 1 O O21 2 0.4787 0.0000 0.8557 1 ]
0.259
0.08
0.1304
0.0783
MP
PtBr3N2
data_[Pt2Br6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.2435] _cell_length_b [8.3128] _cell_length_c [6.1854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PtBr3N2] _chemical_formula_sum '[Pt2 Br6 N4]' _cell_volume [372.4471] _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 [ Pt Pt0 2 0.0000 0.0000 0.0841 1 Br Br1 4 0.0000 0.3077 0.0424 1 Br Br2 2 0.0000 0.0000 0.4735 1 N N3 4 0.2182 0.0000 0.9547 1 ]
0.314
1.506
0.1495
0.569
MP
K4ZrC8O21
data_[K16Zr4C32O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.6938] _cell_length_b [12.3341] _cell_length_c [16.0100] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6710] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K4ZrC8O21] _chemical_formula_sum '[K16 Zr4 C32 O84]' _cell_volume [2107.3534] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0188 0.7374 0.5122 1 K K1 4 0.1128 0.6504 0.7562 1 K K2 4 0.3922 0.6573 0.9154 1 K K3 4 0.4818 0.0572 0.1963 1 Zr Zr4 4 0.2386 0.1527 0.8255 1 C C5 4 0.0505 0.5244 0.3799 1 C C6 4 0.1140 0.1198 0.3190 1 C C7 4 0.1720 0.5894 0.3621 1 C C8 4 0.1745 0.1156 0.6357 1 C C9 4 0.2553 0.0985 0.3097 1 C C10 4 0.3175 0.0924 0.6467 1 C C11 4 0.3442 0.1749 0.0110 1 C C12 4 0.4612 0.1415 0.9615 1 O O13 4 0.0360 0.0463 0.3089 1 O O14 4 0.0426 0.0700 0.0946 1 O O15 4 0.0606 0.0784 0.8644 1 O O16 4 0.0897 0.2205 0.3356 1 O O17 4 0.1134 0.0997 0.5683 1 O O18 4 0.1297 0.1536 0.7031 1 O O19 4 0.1779 0.6891 0.3735 1 O O20 4 0.1814 0.5687 0.9941 1 O O21 4 0.2436 0.1828 0.9625 1 O O22 4 0.2551 0.6029 0.5883 1 O O23 4 0.2587 0.5285 0.3350 1 O O24 4 0.2967 0.0044 0.3034 1 O O25 4 0.3050 0.6945 0.1403 1 O O26 4 0.3218 0.1860 0.3062 1 O O27 4 0.3263 0.7184 0.2196 1 O O28 4 0.3561 0.1915 0.0872 1 O O29 4 0.3628 0.1063 0.7230 1 O O30 4 0.3776 0.0643 0.5866 1 O O31 4 0.3918 0.6418 0.1053 1 O O32 4 0.4341 0.6338 0.4995 1 O O33 4 0.4359 0.1267 0.8832 1 ]
0.244
0.85
0.125
0.4128
MP
PrSI
data_[Pr8S8I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.1096] _cell_length_b [14.4887] _cell_length_c [7.3549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [PrSI] _chemical_formula_sum '[Pr8 S8 I8]' _cell_volume [757.6223] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2420 0.5837 0.9699 1 S S1 8 0.0013 0.5234 0.2576 1 I I2 8 0.1822 0.1998 0.5942 1 ]
2.048
0.0
0.4604
0.0
MP
PBr5
data_[P4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.9797] _cell_length_b [17.4053] _cell_length_c [8.7965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [PBr5] _chemical_formula_sum '[P4 Br20]' _cell_volume [915.5284] _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 [ P P0 4 0.0379 0.1364 0.2500 1 Br Br1 8 0.2461 0.1317 0.0411 1 Br Br2 4 0.1700 0.7417 0.2500 1 Br Br3 4 0.1880 0.5364 0.2500 1 Br Br4 4 0.4836 0.6132 0.7500 1 ]
1.618
0.0
0.4094
0.0
MP
KGd(MoO4)2
data_[K2Gd2Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3713] _cell_length_b [7.0444] _cell_length_c [10.8451] _cell_angle_alpha [75.6096] _cell_angle_beta [76.8425] _cell_angle_gamma [67.5813] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KGd(MoO4)2] _chemical_formula_sum '[K2 Gd2 Mo4 O16]' _cell_volume [363.3706] _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 2 0.1147 0.6953 0.5569 1 Gd Gd1 2 0.1215 0.1850 0.0618 1 Mo Mo2 2 0.3640 0.0608 0.7173 1 Mo Mo3 2 0.3852 0.5714 0.1697 1 O O4 2 0.1154 0.0587 0.8716 1 O O5 2 0.1777 0.5865 0.3190 1 O O6 2 0.1962 0.5164 0.0682 1 O O7 2 0.2530 0.9995 0.5970 1 O O8 2 0.3008 0.1248 0.2495 1 O O9 2 0.3014 0.6417 0.8083 1 O O10 2 0.4042 0.3047 0.6539 1 O O11 2 0.4608 0.8127 0.0845 1 ]
2.885
0.012
0.539
0.0176
MP
ZnH7C4N3O7
data_[Zn4H28C16N12O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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_1/c] _cell_length_a [10.8303] _cell_length_b [6.7595] _cell_length_c [13.9075] _cell_angle_alpha [90.0000] _cell_angle_beta [120.7783] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ZnH7C4N3O7] _chemical_formula_sum '[Zn4 H28 C16 N12 O28]' _cell_volume [874.7377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2199 0.6900 0.5484 1 H H1 4 0.0192 0.6829 0.8600 1 H H2 4 0.0557 0.1549 0.1023 1 H H3 4 0.1130 0.1120 0.8982 1 H H4 4 0.1414 0.0536 0.5677 1 H H5 4 0.2736 0.1681 0.9931 1 H H6 4 0.2782 0.0319 0.6875 1 H H7 4 0.4482 0.6409 0.7929 1 C C8 4 0.1589 0.6143 0.7475 1 C C9 4 0.2977 0.6697 0.8504 1 C C10 4 0.4612 0.7400 0.5128 1 C C11 4 0.4713 0.1681 0.8692 1 N N12 4 0.3178 0.7258 0.9495 1 N N13 4 0.4266 0.6699 0.8567 1 N N14 4 0.4687 0.2283 0.5416 1 O O15 4 0.0092 0.7277 0.9244 1 O O16 4 0.0450 0.6192 0.7510 1 O O17 4 0.1676 0.5604 0.6631 1 O O18 4 0.1840 0.1037 0.9795 1 O O19 4 0.2328 0.5183 0.1085 1 O O20 4 0.3383 0.1388 0.8141 1 O O21 4 0.4395 0.6389 0.6646 1 ]
3.574
0.097
0.5903
0.0907
MP
Na2CaH10C2O11
data_[Na8Ca4H40C8O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [14.6080] _cell_length_b [7.7116] _cell_length_c [11.2866] _cell_angle_alpha [90.0000] _cell_angle_beta [127.5117] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na2CaH10C2O11] _chemical_formula_sum '[Na8 Ca4 H40 C8 O44]' _cell_volume [1008.5511] _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 0.0880 0.1905 0.4863 1 Ca Ca1 4 0.0000 0.1931 0.7500 1 H H2 8 0.0607 0.4105 0.2702 1 H H3 8 0.1036 0.1905 0.0740 1 H H4 8 0.1161 0.3906 0.0474 1 H H5 8 0.1766 0.4157 0.7507 1 H H6 8 0.2155 0.4354 0.9181 1 C C7 8 0.1888 0.0238 0.3165 1 O O8 8 0.0662 0.2864 0.9999 1 O O9 8 0.1056 0.0032 0.1749 1 O O10 8 0.1472 0.4099 0.8118 1 O O11 8 0.1680 0.0099 0.9115 1 O O12 8 0.2089 0.4271 0.6357 1 O O13 4 0.0000 0.3281 0.2500 1 ]
4.629
0.004
0.6539
0.0073
MP
Sm4Ag2Se7
data_[Sm8Ag4Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.4096] _cell_length_b [12.4250] _cell_length_c [7.7897] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8402] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [Sm4Ag2Se7] _chemical_formula_sum '[Sm8 Ag4 Se14]' _cell_volume [678.7298] _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 [ Sm Sm0 2 0.1737 0.2156 0.7920 1 Sm Sm1 2 0.4792 0.3680 0.2459 1 Sm Sm2 2 0.5419 0.0552 0.4485 1 Sm Sm3 2 0.9784 0.1429 0.2420 1 Ag Ag4 2 0.1160 0.4488 0.4608 1 Ag Ag5 2 0.7033 0.3193 0.7895 1 Se Se6 2 0.0490 0.3402 0.0540 1 Se Se7 2 0.2266 0.0118 0.6258 1 Se Se8 2 0.3399 0.2481 0.4896 1 Se Se9 2 0.4138 0.4240 0.8657 1 Se Se10 2 0.5549 0.1677 0.0911 1 Se Se11 2 0.8194 0.0690 0.8182 1 Se Se12 2 0.8540 0.3002 0.4930 1 ]
1.629
0.083
0.4108
0.0805
MP
Li3Fe(BO3)2
data_[Li6Fe2B4O12] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.0391] _cell_length_b [6.4276] _cell_length_c [8.0468] _cell_angle_alpha [73.8806] _cell_angle_beta [89.3285] _cell_angle_gamma [89.3217] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li3Fe(BO3)2] _chemical_formula_sum '[Li6 Fe2 B4 O12]' _cell_volume [250.3546] _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 1 0.1730 0.4794 0.2445 1 Li Li1 1 0.1750 0.7622 0.8877 1 Li Li2 1 0.3230 0.5969 0.5758 1 Li Li3 1 0.6771 0.4033 0.4303 1 Li Li4 1 0.8245 0.5357 0.7634 1 Li Li5 1 0.8333 0.2400 0.1169 1 Fe Fe6 1 0.3522 0.9456 0.2290 1 Fe Fe7 1 0.6534 0.0544 0.7754 1 B B8 1 0.1670 0.1817 0.5893 1 B B9 1 0.3390 0.3317 0.9288 1 B B10 1 0.6663 0.6672 0.0737 1 B B11 1 0.8358 0.8188 0.4155 1 O O12 1 0.1142 0.8190 0.4085 1 O O13 1 0.2104 0.4975 0.8174 1 O O14 1 0.2190 0.2150 0.0853 1 O O15 1 0.2977 0.0204 0.7176 1 O O16 1 0.3002 0.3393 0.4716 1 O O17 1 0.4009 0.7271 0.1041 1 O O18 1 0.6061 0.2733 0.8997 1 O O19 1 0.7021 0.6628 0.5338 1 O O20 1 0.7059 0.9822 0.2882 1 O O21 1 0.7824 0.7782 0.9139 1 O O22 1 0.7970 0.5053 0.1880 1 O O23 1 0.8890 0.1771 0.5935 1 ]
2.466
0.026
0.5024
0.0325
MP
VH24C4N4Cl7
data_[V4H96C16N16Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [16.1532] _cell_length_b [7.3896] _cell_length_c [20.0485] _cell_angle_alpha [90.0000] _cell_angle_beta [128.0224] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [VH24C4N4Cl7] _chemical_formula_sum '[V4 H96 C16 N16 Cl28]' _cell_volume [1885.2130] _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 2 0.0000 0.0000 0.0000 1 V V1 2 0.5000 0.0000 0.0000 1 H H2 4 0.0318 0.4331 0.1552 1 H H3 4 0.0406 0.3732 0.6198 1 H H4 4 0.0571 0.4341 0.0855 1 H H5 4 0.0608 0.1625 0.3284 1 H H6 4 0.0920 0.1380 0.8598 1 H H7 4 0.1463 0.1178 0.3008 1 H H8 4 0.1963 0.0563 0.9531 1 H H9 4 0.1981 0.2141 0.4015 1 H H10 4 0.1999 0.4709 0.2689 1 H H11 4 0.2103 0.1333 0.8822 1 H H12 4 0.2168 0.3627 0.7136 1 H H13 4 0.2260 0.4024 0.1975 1 H H14 4 0.2677 0.3992 0.4810 1 H H15 4 0.2756 0.0724 0.7283 1 H H16 4 0.2869 0.3611 0.9873 1 H H17 4 0.2921 0.1961 0.1870 1 H H18 4 0.3026 0.4816 0.0726 1 H H19 4 0.3162 0.1578 0.6761 1 H H20 4 0.3800 0.1068 0.1695 1 H H21 4 0.4020 0.1331 0.7804 1 H H22 4 0.4282 0.1643 0.2756 1 H H23 4 0.4418 0.4762 0.0234 1 H H24 4 0.4456 0.3500 0.5793 1 H H25 4 0.4724 0.4423 0.1186 1 C C26 4 0.1394 0.1223 0.3519 1 C C27 4 0.1873 0.4979 0.7100 1 C C28 4 0.3120 0.4871 0.0232 1 C C29 4 0.3618 0.1129 0.2138 1 N N30 4 0.0725 0.4988 0.1381 1 N N31 4 0.1607 0.0629 0.8891 1 N N32 4 0.3376 0.0743 0.7257 1 N N33 4 0.4249 0.4849 0.5633 1 Cl Cl34 4 0.0873 0.0106 0.1508 1 Cl Cl35 4 0.1110 0.2413 0.0157 1 Cl Cl36 4 0.1266 0.2197 0.5261 1 Cl Cl37 4 0.3696 0.2189 0.8985 1 Cl Cl38 4 0.3933 0.2408 0.4062 1 Cl Cl39 4 0.4124 0.0197 0.5635 1 Cl Cl40 2 0.0000 0.3802 0.7500 1 Cl Cl41 2 0.5000 0.3866 0.7500 1 ]
0.155
0.066
0.0896
0.0675
MP
Fe3(PO5)2
data_[Fe6P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4805] _cell_length_b [7.4074] _cell_length_c [7.3889] _cell_angle_alpha [90.0000] _cell_angle_beta [118.9581] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Fe3(PO5)2] _chemical_formula_sum '[Fe6 P4 O20]' _cell_volume [358.2392] _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 [ Fe Fe0 4 0.2640 0.2252 0.7778 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 P P2 4 0.2521 0.6273 0.9981 1 O O3 4 0.0686 0.7390 0.4179 1 O O4 4 0.1999 0.5014 0.8085 1 O O5 4 0.2109 0.1445 0.0027 1 O O6 4 0.2669 0.5131 0.1765 1 O O7 4 0.4468 0.7343 0.0585 1 ]
0.18
0.08
0.1001
0.0783
MP
SrLi2Ta2O7
data_[Sr2Li4Ta4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [I4/mmm] _cell_length_a [3.9827] _cell_length_b [3.9827] _cell_length_c [18.5366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrLi2Ta2O7] _chemical_formula_sum '[Sr2 Li4 Ta4 O14]' _cell_volume [294.0185] _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 Li Li1 4 0.0000 0.5000 0.2500 1 Ta Ta2 4 0.0000 0.0000 0.3859 1 O O3 8 0.0000 0.5000 0.1037 1 O O4 4 0.0000 0.0000 0.2837 1 O O5 2 0.0000 0.0000 0.5000 1 ]
2.167
0.002
0.473
0.0042
MP
LiCu(PO3)3
data_[Li4Cu4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [P-1] _cell_length_a [9.5913] _cell_length_b [9.6052] _cell_length_c [9.6271] _cell_angle_alpha [105.8605] _cell_angle_beta [106.8571] _cell_angle_gamma [112.6771] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiCu(PO3)3] _chemical_formula_sum '[Li4 Cu4 P12 O36]' _cell_volume [704.7796] _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 2 0.3477 0.9317 0.4987 1 Li Li1 2 0.3618 0.1669 0.3188 1 Cu Cu2 2 0.1024 0.2929 0.2137 1 Cu Cu3 2 0.2581 0.7696 0.7182 1 P P4 2 0.0133 0.3951 0.6467 1 P P5 2 0.0467 0.7872 0.1564 1 P P6 2 0.1872 0.0837 0.9236 1 P P7 2 0.3168 0.4305 0.5888 1 P P8 2 0.4241 0.6644 0.2958 1 P P9 2 0.4872 0.8517 0.1007 1 O O10 2 0.0154 0.3760 0.8064 1 O O11 2 0.0396 0.7306 0.9921 1 O O12 2 0.0554 0.5716 0.6749 1 O O13 2 0.0930 0.9012 0.8027 1 O O14 2 0.1045 0.1775 0.8453 1 O O15 2 0.1547 0.7436 0.4943 1 O O16 2 0.1587 0.3603 0.6298 1 O O17 2 0.2116 0.9270 0.2946 1 O O18 2 0.2133 0.1300 0.0942 1 O O19 2 0.2621 0.3130 0.4164 1 O O20 2 0.2644 0.5176 0.2585 1 O O21 2 0.3650 0.1777 0.9189 1 O O22 2 0.3659 0.8273 0.9468 1 O O23 2 0.3918 0.6982 0.1370 1 O O24 2 0.3954 0.6153 0.6418 1 O O25 2 0.4332 0.3852 0.7045 1 O O26 2 0.4377 0.9856 0.7499 1 O O27 2 0.4943 0.8237 0.4433 1 ]
0.715
0.002
0.2576
0.0042
MP
Co3(P2O7)2
data_[Co3P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [5.4482] _cell_length_b [6.9400] _cell_length_c [7.2696] _cell_angle_alpha [75.8181] _cell_angle_beta [80.9702] _cell_angle_gamma [67.7532] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Co3(P2O7)2] _chemical_formula_sum '[Co3 P4 O14]' _cell_volume [246.0211] _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 [ Co Co0 2 0.1865 0.5115 0.3098 1 Co Co1 1 0.0000 0.0000 0.0000 1 P P2 2 0.2095 0.7260 0.6572 1 P P3 2 0.3520 0.3133 0.9361 1 O O4 2 0.0529 0.6502 0.5444 1 O O5 2 0.0565 0.9344 0.7219 1 O O6 2 0.1675 0.2301 0.8629 1 O O7 2 0.2439 0.5631 0.8607 1 O O8 2 0.3126 0.2907 0.1518 1 O O9 2 0.3503 0.7613 0.1324 1 O O10 2 0.4836 0.6958 0.5565 1 ]
0.097
0.107
0.0629
0.0978
MP
Li3ErBr6
data_[Li12Er4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.9309] _cell_length_b [11.9054] _cell_length_c [13.2571] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7484] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li3ErBr6] _chemical_formula_sum '[Li12 Er4 Br24]' _cell_volume [1078.1109] _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 0.2439 0.4185 0.9997 1 Li Li1 4 0.0000 0.4071 0.2500 1 Er Er2 4 0.2500 0.2500 0.5000 1 Br Br3 8 0.1208 0.4191 0.6190 1 Br Br4 8 0.1209 0.2548 0.1197 1 Br Br5 8 0.1341 0.0814 0.6214 1 ]
4.346
0.002
0.6382
0.0042
MP
Ba3Y4O9
data_[Ba9Y12O27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.1607] _cell_length_b [6.1607] _cell_length_c [25.7038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ba3Y4O9] _chemical_formula_sum '[Ba9 Y12 O27]' _cell_volume [844.8747] _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 [ Ba Ba0 3 0.0000 0.0000 0.1648 1 Ba Ba1 3 0.0000 0.0000 0.5835 1 Ba Ba2 3 0.0000 0.0000 0.9983 1 Y Y3 3 0.0000 0.0000 0.2996 1 Y Y4 3 0.0000 0.0000 0.4253 1 Y Y5 3 0.0000 0.0000 0.7377 1 Y Y6 3 0.0000 0.0000 0.8631 1 O O7 9 0.0005 0.4355 0.5814 1 O O8 9 0.0135 0.5690 0.0249 1 O O9 9 0.1091 0.7610 0.4705 1 ]
3.32
0.014
0.5724
0.0199
MP
BaSr4Cl10
data_[Ba2Sr8Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0312] _cell_length_b [5.0312] _cell_length_c [35.6692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BaSr4Cl10] _chemical_formula_sum '[Ba2 Sr8 Cl20]' _cell_volume [902.8875] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Sr Sr1 4 0.0000 0.0000 0.2004 1 Sr Sr2 4 0.0000 0.0000 0.3981 1 Cl Cl3 8 0.0000 0.5000 0.0532 1 Cl Cl4 8 0.0000 0.5000 0.1511 1 Cl Cl5 4 0.0000 0.5000 0.2500 1 ]
5.168
0.005
0.6814
0.0088
MP
Mg2VBiO6
data_[Mg8V4Bi4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.4923] _cell_length_b [5.5246] _cell_length_c [8.0146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mg2VBiO6] _chemical_formula_sum '[Mg8 V4 Bi4 O24]' _cell_volume [553.1315] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0847 0.2500 0.8012 1 Mg Mg1 4 0.0948 0.2500 0.1878 1 V V2 4 0.1984 0.7500 0.9813 1 Bi Bi3 4 0.0907 0.7500 0.5127 1 O O4 8 0.0074 0.0021 0.3287 1 O O5 8 0.1173 0.0103 0.9934 1 O O6 4 0.2065 0.2500 0.6366 1 O O7 4 0.2408 0.2500 0.2892 1 ]
3.291
0.006
0.5703
0.0101
MP
FeB2P2(HO4)3
data_[Fe4B8P8H12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 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 [16.9259] _cell_length_b [6.6042] _cell_length_c [6.8885] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9948] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [FeB2P2(HO4)3] _chemical_formula_sum '[Fe4 B8 P8 H12 O48]' _cell_volume [755.8711] _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 [ Fe Fe0 4 0.2500 0.2500 0.0000 1 B B1 8 0.0918 0.2573 0.6552 1 P P2 8 0.1412 0.3714 0.3214 1 H H3 8 0.1645 0.0127 0.7364 1 H H4 4 0.0000 0.0000 0.0000 1 O O5 8 0.0130 0.1266 0.6514 1 O O6 8 0.0818 0.4634 0.7161 1 O O7 8 0.0911 0.2403 0.4434 1 O O8 8 0.1598 0.1586 0.7761 1 O O9 8 0.1660 0.2216 0.1741 1 O O10 8 0.2137 0.4692 0.4533 1 ]
2.337
0.074
0.4901
0.0737
MP
CuI
data_[Cu2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1555] _cell_length_b [4.1555] _cell_length_c [7.4366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CuI] _chemical_formula_sum '[Cu2 I2]' _cell_volume [111.2128] _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 [ Cu Cu0 2 0.3333 0.6667 0.4059 1 I I1 2 0.3333 0.6667 0.7557 1 ]
1.647
0.0
0.4132
0.0
MP
Ti2FeRu
data_[Ti4Fe2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [8.8913] _cell_length_b [13.4779] _cell_length_c [18.8358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ti2FeRu] _chemical_formula_sum '[Ti4 Fe2 Ru2]' _cell_volume [2257.1982] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2458 0.5000 0.5000 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.5000 1 ]
0.167
3.664
0.0947
0.8601
MP
SrCu2SnS4
data_[Sr3Cu6Sn3S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_221] _cell_length_a [6.3471] _cell_length_b [6.3471] _cell_length_c [15.5895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [154] _chemical_formula_structural [SrCu2SnS4] _chemical_formula_sum '[Sr3 Cu6 Sn3 S12]' _cell_volume [543.8865] _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 [ Sr Sr0 3 0.0000 0.5630 0.8333 1 Cu Cu1 6 0.0726 0.6356 0.5878 1 Sn Sn2 3 0.0000 0.7050 0.3333 1 S S3 6 0.0449 0.4857 0.2126 1 S S4 6 0.1172 0.3531 0.6713 1 ]
0.403
0.008
0.1775
0.0128
MP
H2CO
data_[H36C18O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [R3c] _cell_length_a [9.5176] _cell_length_b [9.5176] _cell_length_c [8.4025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [161] _chemical_formula_structural [H2CO] _chemical_formula_sum '[H36 C18 O18]' _cell_volume [659.1648] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 18 0.1001 0.4077 0.6419 1 H H1 18 0.1491 0.0146 0.1571 1 C C2 18 0.1477 0.0147 0.0252 1 O O3 18 0.0148 0.8655 0.9695 1 ]
6.239
0.233
0.729
0.1743
MP
LiCr(GeO3)2
data_[Li4Cr4Ge8O24] 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 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2676] _cell_length_b [8.7273] _cell_length_c [5.5812] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1111] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiCr(GeO3)2] _chemical_formula_sum '[Li4 Cr4 Ge8 O24]' _cell_volume [466.5513] _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 0.2759 0.7500 1 Cr Cr1 4 0.0000 0.0878 0.2500 1 Ge Ge2 8 0.2090 0.4055 0.2468 1 O O3 8 0.1046 0.0899 0.6426 1 O O4 8 0.1379 0.4712 0.9216 1 O O5 8 0.1404 0.2219 0.2025 1 ]
2.859
0.029
0.5368
0.0354
MP
P4PtIO10
data_[P16Pt4I4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.0339] _cell_length_b [22.0912] _cell_length_c [15.8369] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4216] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [P4PtIO10] _chemical_formula_sum '[P16 Pt4 I4 O40]' _cell_volume [3486.5140] _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 [ P P0 4 0.0982 0.0641 0.9248 1 P P1 4 0.2502 0.6045 0.2962 1 P P2 4 0.3092 0.0009 0.0916 1 P P3 4 0.4341 0.6485 0.4887 1 Pt Pt4 4 0.4704 0.5396 0.5467 1 I I5 4 0.3132 0.0553 0.8084 1 O O6 4 0.0130 0.5411 0.6600 1 O O7 4 0.1288 0.5668 0.2618 1 O O8 4 0.1435 0.1235 0.9667 1 O O9 4 0.1818 0.0069 0.9876 1 O O10 4 0.2920 0.6218 0.4044 1 O O11 4 0.3133 0.5651 0.6176 1 O O12 4 0.3371 0.6284 0.2558 1 O O13 4 0.3516 0.0563 0.1476 1 O O14 4 0.4017 0.6804 0.5578 1 O O15 4 0.4531 0.1511 0.0376 1 ]
0.314
0.503
0.1495
0.2969
MP
LiP2WO7
data_[Li4P8W4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 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 [7.2392] _cell_length_b [8.5825] _cell_length_c [9.1108] _cell_angle_alpha [90.0000] _cell_angle_beta [113.4634] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiP2WO7] _chemical_formula_sum '[Li4 P8 W4 O28]' _cell_volume [519.2514] _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 0.2870 0.0475 0.1678 1 P P1 4 0.0620 0.7339 0.2467 1 P P2 4 0.4594 0.7265 0.5291 1 W W3 4 0.2420 0.0768 0.6134 1 O O4 4 0.0209 0.5965 0.1219 1 O O5 4 0.1131 0.2356 0.1978 1 O O6 4 0.1147 0.6162 0.6914 1 O O7 4 0.2493 0.6628 0.3981 1 O O8 4 0.3902 0.2334 0.0516 1 O O9 4 0.4310 0.6138 0.0914 1 O O10 4 0.4879 0.0958 0.8460 1 ]
4.092
0.048
0.6233
0.0526
MP
Zn2Cu10Sb4S13
data_[Zn4Cu20Sb8S26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [10.3994] _cell_length_b [10.3994] _cell_length_c [10.5147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Zn2Cu10Sb4S13] _chemical_formula_sum '[Zn4 Cu20 Sb8 S26]' _cell_volume [1137.1294] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.2261 1 Cu Cu1 8 0.0000 0.2239 0.0000 1 Cu Cu2 8 0.0000 0.2534 0.5000 1 Cu Cu3 4 0.0000 0.5000 0.2500 1 Sb Sb4 8 0.2305 0.2305 0.2363 1 S S5 16 0.1137 0.3650 0.8846 1 S S6 8 0.1178 0.1178 0.6301 1 S S7 2 0.0000 0.0000 0.0000 1 ]
0.529
0.042
0.2128
0.0474
MP
Li8Co(O2F)2
data_[Li16Co2O8F4] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4733] _cell_length_b [5.5180] _cell_length_c [10.7866] _cell_angle_alpha [75.6624] _cell_angle_beta [76.7374] _cell_angle_gamma [60.9273] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li8Co(O2F)2] _chemical_formula_sum '[Li16 Co2 O8 F4]' _cell_volume [273.5586] _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 0.0491 0.7246 0.8328 1 Li Li1 2 0.0931 0.4333 0.6648 1 Li Li2 2 0.2250 0.8829 0.3225 1 Li Li3 2 0.2351 0.1767 0.4861 1 Li Li4 2 0.3057 0.5879 0.1799 1 Li Li5 2 0.4077 0.0666 0.8180 1 Li Li6 2 0.4132 0.2847 0.0030 1 Li Li7 2 0.4230 0.7959 0.6839 1 Co Co8 1 0.0000 0.0000 0.0000 1 Co Co9 1 0.5000 0.5000 0.5000 1 O O10 2 0.2447 0.5225 0.3787 1 O O11 2 0.2791 0.9602 0.1169 1 O O12 2 0.3534 0.7304 0.8796 1 O O13 2 0.4588 0.1409 0.6186 1 F F14 2 0.0429 0.3822 0.8569 1 F F15 2 0.1048 0.7892 0.6376 1 ]
2.509
0.123
0.5064
0.1087
MP
LiCr3(P3O10)2
data_[Li4Cr12P24O80] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [12.5933] _cell_length_b [13.6972] _cell_length_c [10.2012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [41] _chemical_formula_structural [LiCr3(P3O10)2] _chemical_formula_sum '[Li4 Cr12 P24 O80]' _cell_volume [1759.6296] _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 0.1075 1 Cr Cr1 8 0.2175 0.2770 0.0470 1 Cr Cr2 4 0.0000 0.0000 0.3886 1 P P3 8 0.0508 0.1911 0.5626 1 P P4 8 0.1960 0.1350 0.7686 1 P P5 8 0.2165 0.4318 0.7959 1 O O6 8 0.0618 0.2760 0.0706 1 O O7 8 0.0729 0.1032 0.4692 1 O O8 8 0.0783 0.1485 0.7086 1 O O9 8 0.1071 0.4752 0.7478 1 O O10 8 0.1254 0.2752 0.5300 1 O O11 8 0.1979 0.0202 0.7979 1 O O12 8 0.1987 0.1865 0.8968 1 O O13 8 0.2024 0.4002 0.9381 1 O O14 8 0.2229 0.1575 0.1636 1 O O15 8 0.2371 0.3569 0.2065 1 ]
1.722
0.076
0.4226
0.0752
MP
VH12C2S2(O2F)6
data_[V2H24C4S4O24F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8755] _cell_length_b [7.0936] _cell_length_c [6.6478] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6857] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [VH12C2S2(O2F)6] _chemical_formula_sum '[V2 H24 C4 S4 O24 F12]' _cell_volume [864.8369] _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 [ V V0 2 0.0000 0.0000 0.0000 1 H H1 8 0.0696 0.1131 0.6900 1 H H2 8 0.0812 0.2544 0.2992 1 H H3 8 0.0892 0.3116 0.0728 1 C C4 4 0.2257 0.5000 0.7116 1 S S5 4 0.1245 0.5000 0.6897 1 O O6 8 0.0716 0.2147 0.1541 1 O O7 8 0.0989 0.3260 0.5755 1 O O8 4 0.0512 0.0000 0.7461 1 O O9 4 0.1173 0.5000 0.9040 1 F F10 8 0.2439 0.1552 0.1855 1 F F11 4 0.2393 0.5000 0.5202 1 ]
2.423
0.161
0.4984
0.133
MP
LiTaN2
data_[Li8Ta8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.1873] _cell_length_b [18.6361] _cell_length_c [4.2030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0064] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiTaN2] _chemical_formula_sum '[Li8 Ta8 N16]' _cell_volume [327.9784] _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 4 0.0022 0.6871 0.2462 1 Li Li1 4 0.4991 0.0627 0.2515 1 Ta Ta2 4 0.0097 0.5624 0.7590 1 Ta Ta3 4 0.4935 0.1875 0.7701 1 N N4 4 0.0001 0.6757 0.7500 1 N N5 4 0.0003 0.0507 0.2532 1 N N6 4 0.4989 0.1993 0.2498 1 N N7 4 0.4991 0.5743 0.7454 1 ]
0.389
0.0
0.1733
0.0
MP
Ho7PtI12
data_[Ho21Pt3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.6909] _cell_length_b [15.6909] _cell_length_c [10.7715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ho7PtI12] _chemical_formula_sum '[Ho21 Pt3 I36]' _cell_volume [2296.6941] _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 [ Ho Ho0 18 0.0443 0.1590 0.3563 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Pt Pt2 3 0.0000 0.0000 0.5000 1 I I3 18 0.0179 0.5845 0.1593 1 I I4 18 0.0509 0.1799 0.8371 1 ]
0.082
0.0
0.0553
0.0
MP
LiFePO4
data_[Li4Fe4P4O16] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.6121] _cell_length_b [5.0989] _cell_length_c [8.5910] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7342] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [LiFePO4] _chemical_formula_sum '[Li4 Fe4 P4 O16]' _cell_volume [359.3221] _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 0.2549 0.1946 0.5051 1 Fe Fe1 4 0.4997 0.3026 0.2491 1 P P2 4 0.1263 0.2940 0.1263 1 O O3 4 0.0976 0.1718 0.2813 1 O O4 4 0.1511 0.4048 0.6496 1 O O5 4 0.2810 0.1730 0.0967 1 O O6 4 0.4753 0.2726 0.4777 1 ]
3.609
0.015
0.5926
0.021
MP
LiSiSbCO7
data_[Li2Si2Sb2C2O14] 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 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.2173] _cell_length_b [6.4640] _cell_length_c [9.0202] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8139] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [LiSiSbCO7] _chemical_formula_sum '[Li2 Si2 Sb2 C2 O14]' _cell_volume [303.5314] _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 0.2295 0.5090 0.8007 1 Si Si1 2 0.2754 0.2501 0.4297 1 Sb Sb2 2 0.2024 0.7456 0.3402 1 C C3 2 0.2762 0.7517 0.0669 1 O O4 2 0.0442 0.7542 0.1238 1 O O5 2 0.1449 0.2578 0.5902 1 O O6 2 0.1732 0.0522 0.3295 1 O O7 2 0.2015 0.4455 0.3217 1 O O8 2 0.3145 0.7253 0.9356 1 O O9 2 0.4113 0.7361 0.5294 1 O O10 2 0.4652 0.7747 0.1764 1 ]
3.237
0.079
0.5664
0.0775
MP
Li3SiSnBO7
data_[Li6Si2Sn2B2O14] 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 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1388] _cell_length_b [6.5749] _cell_length_c [8.5448] _cell_angle_alpha [90.0000] _cell_angle_beta [95.4358] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Li3SiSnBO7] _chemical_formula_sum '[Li6 Si2 Sn2 B2 O14]' _cell_volume [287.4049] _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 0.2526 0.5083 0.7631 1 Li Li1 2 0.2506 0.2500 0.0931 1 Si Si2 2 0.2687 0.2500 0.4198 1 Sn Sn3 2 0.2094 0.7500 0.3273 1 B B4 2 0.2887 0.7500 0.0349 1 O O5 4 0.1672 0.0603 0.3048 1 O O6 2 0.0340 0.7500 0.0814 1 O O7 2 0.1555 0.2500 0.5928 1 O O8 2 0.3583 0.7500 0.8860 1 O O9 2 0.4085 0.7500 0.5466 1 O O10 2 0.4856 0.7500 0.1643 1 ]
3.724
0.064
0.6003
0.0659
MP
CsCuS6
data_[Cs4Cu4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5850] _cell_length_b [10.9443] _cell_length_c [11.5609] _cell_angle_alpha [73.6063] _cell_angle_beta [83.7634] _cell_angle_gamma [77.9327] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsCuS6] _chemical_formula_sum '[Cs4 Cu4 S24]' _cell_volume [899.0740] _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 2 0.1691 0.3032 0.4211 1 Cs Cs1 2 0.3192 0.6977 0.0721 1 Cu Cu2 2 0.1526 0.4977 0.8709 1 Cu Cu3 2 0.3989 0.5061 0.6135 1 S S4 2 0.1075 0.2066 0.7627 1 S S5 2 0.1479 0.3965 0.0727 1 S S6 2 0.1599 0.3965 0.7200 1 S S7 2 0.1679 0.0852 0.0601 1 S S8 2 0.1972 0.7977 0.7293 1 S S9 2 0.2208 0.9298 0.4317 1 S S10 2 0.2861 0.0840 0.8873 1 S S11 2 0.2876 0.2048 0.1251 1 S S12 2 0.3166 0.9281 0.5973 1 S S13 2 0.3197 0.6197 0.4169 1 S S14 2 0.3685 0.6138 0.7615 1 S S15 2 0.4049 0.7992 0.3619 1 ]
1.079
0.0
0.3289
0.0
MP
LiFe(CO3)2
data_[Li4Fe4C8O24] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3355] _cell_length_b [9.9918] _cell_length_c [9.1031] _cell_angle_alpha [90.0000] _cell_angle_beta [122.5781] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiFe(CO3)2] _chemical_formula_sum '[Li4 Fe4 C8 O24]' _cell_volume [562.2285] _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 0.3422 0.6107 0.8354 1 Fe Fe1 4 0.4859 0.1460 0.9253 1 C C2 4 0.0940 0.5089 0.3594 1 C C3 4 0.4684 0.6110 0.2236 1 O O4 4 0.1078 0.0078 0.2180 1 O O5 4 0.1994 0.0959 0.8528 1 O O6 4 0.2071 0.6136 0.4491 1 O O7 4 0.4633 0.6932 0.3307 1 O O8 4 0.4661 0.0173 0.7366 1 O O9 4 0.4772 0.6601 0.0942 1 ]
1.474
0.078
0.39
0.0768
MP
Li2V(FeO3)2
data_[Li12V6Fe12O36] 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 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7250] _cell_length_b [8.7788] _cell_length_c [5.9510] _cell_angle_alpha [90.0000] _cell_angle_beta [105.7405] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2V(FeO3)2] _chemical_formula_sum '[Li12 V6 Fe12 O36]' _cell_volume [639.8592] _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 8 0.1696 0.3352 0.8278 1 Li Li1 4 0.0000 0.1702 0.5000 1 V V2 4 0.0000 0.1633 0.0000 1 V V3 2 0.0000 0.5000 0.0000 1 Fe Fe4 8 0.1667 0.3350 0.3363 1 Fe Fe5 4 0.1671 0.0000 0.3419 1 O O6 8 0.0048 0.3280 0.2274 1 O O7 8 0.1576 0.1700 0.1094 1 O O8 8 0.1746 0.1712 0.5614 1 O O9 4 0.0076 0.0000 0.2366 1 O O10 4 0.1537 0.5000 0.0883 1 O O11 4 0.1770 0.5000 0.5613 1 ]
1.487
0.141
0.3919
0.1204
MP
Li2CrSiO5
data_[Li16Cr8Si8O40] 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 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 [13.0443] _cell_length_b [5.0377] _cell_length_c [12.4827] _cell_angle_alpha [90.0000] _cell_angle_beta [118.2243] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li2CrSiO5] _chemical_formula_sum '[Li16 Cr8 Si8 O40]' _cell_volume [722.7445] _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 4 0.0922 0.7220 0.1553 1 Li Li1 4 0.1833 0.2122 0.8249 1 Li Li2 4 0.3205 0.7389 0.6444 1 Li Li3 4 0.4083 0.2252 0.0629 1 Cr Cr4 4 0.0608 0.7293 0.8671 1 Cr Cr5 4 0.4375 0.2301 0.8053 1 Si Si6 4 0.1601 0.2120 0.0648 1 Si Si7 4 0.3377 0.7202 0.9057 1 O O8 4 0.0050 0.5464 0.7125 1 O O9 4 0.0955 0.1647 0.6390 1 O O10 4 0.1242 0.1178 0.4393 1 O O11 4 0.1323 0.6086 0.5350 1 O O12 4 0.2002 0.6949 0.3467 1 O O13 4 0.3011 0.2326 0.1431 1 O O14 4 0.3553 0.1031 0.3950 1 O O15 4 0.3818 0.6189 0.3204 1 O O16 4 0.4060 0.6725 0.5460 1 O O17 4 0.4997 0.0470 0.7108 1 ]
0.254
0.087
0.1286
0.0835
MP
Zn(HO)2
data_[Zn4H8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.4377] _cell_length_b [5.9578] _cell_length_c [6.3383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Zn(HO)2] _chemical_formula_sum '[Zn4 H8 O8]' _cell_volume [205.3407] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1160 0.0490 0.2876 1 H H1 4 0.1654 0.5990 0.7797 1 H H2 4 0.1834 0.2755 0.6021 1 O O3 4 0.1479 0.1145 0.6032 1 O O4 4 0.1831 0.3652 0.1990 1 ]
2.776
0.08
0.5299
0.0783
MP
SrCa4P3O12F
data_[Sr2Ca8P6O24F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [9.5429] _cell_length_b [9.5429] _cell_length_c [7.0241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [173] _chemical_formula_structural [SrCa4P3O12F] _chemical_formula_sum '[Sr2 Ca8 P6 O24 F2]' _cell_volume [553.9699] _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 0.3333 0.6667 0.2134 1 Ca Ca1 6 0.0012 0.2458 0.4610 1 Ca Ca2 2 0.3333 0.6667 0.7119 1 P P3 6 0.0280 0.3945 0.9631 1 O O4 6 0.0805 0.3351 0.7861 1 O O5 6 0.0914 0.3472 0.1420 1 O O6 6 0.1137 0.5828 0.9520 1 O O7 6 0.1581 0.6817 0.4733 1 F F8 2 0.0000 0.0000 0.4671 1 ]
5.499
0.005
0.697
0.0088
MP
Ca7Si6H4CO23
data_[Ca14Si12H8C2O46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 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 [Cm] _cell_length_a [11.1117] _cell_length_b [15.3436] _cell_length_c [6.6932] _cell_angle_alpha [90.0000] _cell_angle_beta [115.3850] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ca7Si6H4CO23] _chemical_formula_sum '[Ca14 Si12 H8 C2 O46]' _cell_volume [1030.9668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0108 0.2499 0.5142 1 Ca Ca1 4 0.2288 0.1462 0.0259 1 Ca Ca2 4 0.3079 0.3650 0.9993 1 Ca Ca3 2 0.0020 0.0000 0.5401 1 Si Si4 4 0.0135 0.3234 0.0161 1 Si Si5 4 0.2348 0.3951 0.4439 1 Si Si6 4 0.2840 0.1041 0.5788 1 H H7 2 0.0711 0.5000 0.8349 1 H H8 2 0.1643 0.5000 0.7069 1 H H9 2 0.3390 0.0000 0.2964 1 H H10 2 0.4276 0.0000 0.1582 1 C C11 2 0.4992 0.5000 0.0014 1 O O12 4 0.0227 0.0733 0.9290 1 O O13 4 0.1008 0.3958 0.2055 1 O O14 4 0.1068 0.2729 0.9221 1 O O15 4 0.1518 0.1208 0.6203 1 O O16 4 0.2089 0.3374 0.6219 1 O O17 4 0.3120 0.1630 0.4045 1 O O18 4 0.3627 0.3734 0.3944 1 O O19 4 0.4104 0.1095 0.8273 1 O O20 4 0.4280 0.2361 0.1109 1 O O21 2 0.1636 0.5000 0.8547 1 O O22 2 0.2535 0.5000 0.5321 1 O O23 2 0.2826 0.0000 0.4975 1 O O24 2 0.3359 0.0000 0.1442 1 O O25 2 0.4420 0.5000 0.1357 1 ]
4.581
0.015
0.6513
0.021
MP
Sr4ZrTi3O12
data_[Sr4Zr1Ti3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0373] _cell_length_b [5.6573] _cell_length_c [11.3238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Sr4ZrTi3O12] _chemical_formula_sum '[Sr4 Zr1 Ti3 O12]' _cell_volume [258.6352] _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 [ Sr Sr0 2 0.5000 0.0000 0.2623 1 Sr Sr1 1 0.5000 0.5000 0.0000 1 Sr Sr2 1 0.5000 0.5000 0.5000 1 Zr Zr3 1 0.0000 0.0000 0.0000 1 Ti Ti4 2 0.0000 0.5000 0.2549 1 Ti Ti5 1 0.0000 0.0000 0.5000 1 O O6 4 0.0000 0.2477 0.3779 1 O O7 4 0.0000 0.2604 0.1322 1 O O8 2 0.5000 0.5000 0.2584 1 O O9 1 0.5000 0.0000 0.0000 1 O O10 1 0.5000 0.0000 0.5000 1 ]
1.981
0.028
0.453
0.0345
MP
La2Zr2O7
data_[La4Zr4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.7105] _cell_length_b [3.7002] _cell_length_c [11.1536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [La2Zr2O7] _chemical_formula_sum '[La4 Zr4 O14]' _cell_volume [318.2187] _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 [ La La0 2 0.0000 0.5000 0.5000 1 La La1 2 0.2500 0.0000 0.2235 1 Zr Zr2 2 0.0000 0.5000 0.0000 1 Zr Zr3 2 0.2500 0.0000 0.7637 1 O O4 4 0.0257 0.0000 0.8864 1 O O5 4 0.0355 0.0000 0.3657 1 O O6 2 0.2500 0.5000 0.0971 1 O O7 2 0.2500 0.5000 0.6333 1 O O8 2 0.2500 0.5000 0.8662 1 ]
2.225
0.272
0.479
0.1948
MP
Rb2ZnBr4
data_[Rb8Zn4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7870] _cell_length_b [9.9261] _cell_length_c [15.7284] _cell_angle_alpha [90.0000] _cell_angle_beta [119.4201] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2ZnBr4] _chemical_formula_sum '[Rb8 Zn4 Br16]' _cell_volume [1058.9427] _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 0.0817 0.5146 0.8278 1 Rb Rb1 4 0.3411 0.6228 0.6031 1 Zn Zn2 4 0.3259 0.2262 0.5767 1 Br Br3 4 0.1132 0.1779 0.1348 1 Br Br4 4 0.2130 0.1797 0.9141 1 Br Br5 4 0.3252 0.5174 0.0838 1 Br Br6 4 0.3386 0.6955 0.3173 1 ]
3.925
0.002
0.6131
0.0042
MP
Dy9B5S21
data_[Dy54B30S126] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [16.4098] _cell_length_b [16.4098] _cell_length_c [17.8898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Dy9B5S21] _chemical_formula_sum '[Dy54 B30 S126]' _cell_volume [4172.0081] _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 [ Dy Dy0 9 0.0254 0.8335 0.4410 1 Dy Dy1 9 0.0272 0.8192 0.7736 1 Dy Dy2 9 0.0281 0.8199 0.0931 1 Dy Dy3 9 0.1510 0.4601 0.2593 1 Dy Dy4 9 0.1531 0.4585 0.9406 1 Dy Dy5 9 0.1684 0.4737 0.6076 1 B B6 9 0.0002 0.6632 0.9092 1 B B7 9 0.0021 0.3379 0.4092 1 B B8 3 0.0000 0.0000 0.1323 1 B B9 3 0.0000 0.0000 0.3061 1 B B10 3 0.0000 0.0000 0.6319 1 B B11 3 0.0000 0.0000 0.8059 1 S S12 9 0.0025 0.6604 0.0188 1 S S13 9 0.0047 0.3432 0.5188 1 S S14 9 0.0106 0.4469 0.0332 1 S S15 9 0.0139 0.8961 0.6284 1 S S16 9 0.0147 0.8969 0.2974 1 S S17 9 0.0164 0.4541 0.3666 1 S S18 9 0.0185 0.8800 0.9582 1 S S19 9 0.0211 0.4498 0.7020 1 S S20 9 0.1135 0.7690 0.5345 1 S S21 9 0.1178 0.0147 0.7973 1 S S22 9 0.1183 0.0151 0.1286 1 S S23 9 0.1183 0.7627 0.8672 1 S S24 9 0.1192 0.7707 0.2001 1 S S25 9 0.1377 0.0170 0.4579 1 ]
1.464
0.034
0.3887
0.0402
MP
K2WO4
data_[K8W4O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.3551] _cell_length_b [8.2406] _cell_length_c [12.1773] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2WO4] _chemical_formula_sum '[K8 W4 O16]' _cell_volume [573.1533] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2161 0.7484 0.9072 1 K K1 4 0.4772 0.0110 0.2289 1 W W2 4 0.1307 0.2331 0.4312 1 O O3 4 0.1899 0.7437 0.1451 1 O O4 4 0.2251 0.1998 0.5941 1 O O5 4 0.2354 0.0718 0.3669 1 O O6 4 0.2547 0.0765 0.9143 1 ]
4.673
0.017
0.6562
0.0232
MP
Tl3Bi3(PS4)4
data_[Tl24Bi24P32S128] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [21.2183] _cell_length_b [13.4669] _cell_length_c [22.6505] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3206] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Tl3Bi3(PS4)4] _chemical_formula_sum '[Tl24 Bi24 P32 S128]' _cell_volume [5697.5730] _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 [ Tl Tl0 4 0.0094 0.5386 0.3448 1 Tl Tl1 4 0.1070 0.6775 0.6686 1 Tl Tl2 4 0.1379 0.0133 0.6507 1 Tl Tl3 4 0.3732 0.5417 0.8569 1 Tl Tl4 4 0.4108 0.2393 0.3319 1 Tl Tl5 4 0.4790 0.5417 0.3489 1 Bi Bi6 4 0.1291 0.6043 0.9395 1 Bi Bi7 4 0.1808 0.2367 0.8415 1 Bi Bi8 4 0.1939 0.1105 0.0646 1 Bi Bi9 4 0.2921 0.6525 0.4378 1 Bi Bi10 4 0.3372 0.7389 0.1569 1 Bi Bi11 4 0.3517 0.1518 0.5662 1 P P12 4 0.0151 0.1526 0.7145 1 P P13 4 0.1370 0.1564 0.4893 1 P P14 4 0.1563 0.6520 0.5143 1 P P15 4 0.2219 0.1497 0.2281 1 P P16 4 0.2880 0.6865 0.2840 1 P P17 4 0.3353 0.1115 0.9907 1 P P18 4 0.3450 0.6092 0.0140 1 P P19 4 0.4951 0.1822 0.7277 1 S S20 4 0.0103 0.1651 0.6212 1 S S21 4 0.0365 0.2118 0.2631 1 S S22 4 0.0649 0.0497 0.4818 1 S S23 4 0.0814 0.5958 0.8009 1 S S24 4 0.0852 0.5468 0.5116 1 S S25 4 0.0871 0.2096 0.9544 1 S S26 4 0.0973 0.0606 0.7750 1 S S27 4 0.1284 0.1225 0.1413 1 S S28 4 0.1401 0.6828 0.4182 1 S S29 4 0.1451 0.7180 0.0556 1 S S30 4 0.1889 0.1055 0.4375 1 S S31 4 0.1988 0.6539 0.2929 1 S S32 4 0.2144 0.1795 0.5876 1 S S33 4 0.2173 0.0776 0.3052 1 S S34 4 0.2319 0.0639 0.9334 1 S S35 4 0.2333 0.1999 0.7532 1 S S36 4 0.2582 0.5965 0.5681 1 S S37 4 0.2659 0.6376 0.9176 1 S S38 4 0.2760 0.6785 0.7353 1 S S39 4 0.2989 0.5618 0.0712 1 S S40 4 0.3042 0.1030 0.2122 1 S S41 4 0.3077 0.5822 0.2287 1 S S42 4 0.3485 0.2460 0.9540 1 S S43 4 0.3524 0.1393 0.0874 1 S S44 4 0.3743 0.6957 0.3789 1 S S45 4 0.3957 0.7440 0.0522 1 S S46 4 0.3960 0.1352 0.7104 1 S S47 4 0.4034 0.0058 0.9893 1 S S48 4 0.4147 0.5036 0.0158 1 S S49 4 0.4256 0.5921 0.7055 1 S S50 4 0.4821 0.6760 0.2324 1 S S51 4 0.4951 0.1815 0.6364 1 ]
2.086
0.0
0.4645
0.0
MP
Ba7Sn3S13
data_[Ba28Sn12S52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.4705] _cell_length_b [24.4147] _cell_length_c [9.0361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba7Sn3S13] _chemical_formula_sum '[Ba28 Sn12 S52]' _cell_volume [2751.1455] _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 0.0222 0.1581 0.9098 1 Ba Ba1 8 0.1572 0.1550 0.3969 1 Ba Ba2 8 0.1881 0.5329 0.3817 1 Ba Ba3 4 0.1443 0.7500 0.6041 1 Sn Sn4 8 0.0486 0.5517 0.8007 1 Sn Sn5 4 0.2427 0.2500 0.6943 1 S S6 8 0.0776 0.0370 0.6902 1 S S7 8 0.0893 0.6204 0.6169 1 S S8 8 0.1372 0.0716 0.1406 1 S S9 8 0.1631 0.5708 0.0092 1 S S10 8 0.2201 0.6685 0.3268 1 S S11 4 0.0510 0.2500 0.6414 1 S S12 4 0.1057 0.2500 0.1725 1 S S13 4 0.1525 0.7500 0.9692 1 ]
2.082
0.004
0.4641
0.0073
MP
Nd2HfS5
data_[Nd8Hf4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.6933] _cell_length_b [7.9643] _cell_length_c [7.3974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Nd2HfS5] _chemical_formula_sum '[Nd8 Hf4 S20]' _cell_volume [688.9176] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.1774 0.0018 0.9719 1 Hf Hf1 4 0.0066 0.7500 0.4261 1 S S2 8 0.0875 0.0353 0.3395 1 S S3 4 0.0054 0.7500 0.0597 1 S S4 4 0.1806 0.7500 0.6611 1 S S5 4 0.2042 0.2500 0.6833 1 ]
1.017
0.0
0.3179
0.0
MP
MgZrSi2O7
data_[Mg4Zr4Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.5450] _cell_length_b [6.7492] _cell_length_c [9.3424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [MgZrSi2O7] _chemical_formula_sum '[Mg4 Zr4 Si8 O28]' _cell_volume [412.6832] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.0000 0.5000 1 Si Si3 4 0.2500 0.2500 0.7500 1 O O4 16 0.2037 0.0571 0.6223 1 O O5 4 0.0000 0.2500 0.1269 1 O O6 4 0.0000 0.2500 0.4252 1 O O7 4 0.0000 0.2500 0.8242 1 ]
2.764
0.13
0.5289
0.1133
MP
SrGe2
data_[Sr8Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.8106] _cell_length_b [6.5986] _cell_length_c [11.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrGe2] _chemical_formula_sum '[Sr8 Ge16]' _cell_volume [655.1666] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0151 0.2500 0.6932 1 Sr Sr1 4 0.1564 0.7500 0.9062 1 Ge Ge2 8 0.1900 0.0551 0.1507 1 Ge Ge3 4 0.0658 0.7500 0.5921 1 Ge Ge4 4 0.1932 0.2500 0.9526 1 ]
0.336
0.015
0.1567
0.021
MP
K4Li5Mn2O8
data_[K8Li10Mn4O16] 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 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5554] _cell_length_b [8.9226] _cell_length_c [10.9518] _cell_angle_alpha [90.9050] _cell_angle_beta [100.0147] _cell_angle_gamma [90.0591] _symmetry_Int_Tables_number [1] _chemical_formula_structural [K4Li5Mn2O8] _chemical_formula_sum '[K8 Li10 Mn4 O16]' _cell_volume [534.5238] _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 1 0.0660 0.0363 0.8159 1 K K1 1 0.1657 0.2323 0.3718 1 K K2 1 0.2896 0.4688 0.6480 1 K K3 1 0.3752 0.7597 0.1573 1 K K4 1 0.5968 0.2380 0.8533 1 K K5 1 0.6694 0.4925 0.3701 1 K K6 1 0.8339 0.7615 0.6358 1 K K7 1 0.9252 0.0097 0.1512 1 Li Li8 1 0.0894 0.5181 0.2015 1 Li Li9 1 0.2209 0.0147 0.5648 1 Li Li10 1 0.3139 0.5272 0.9337 1 Li Li11 1 0.4076 0.7623 0.7989 1 Li Li12 1 0.4691 0.9766 0.9944 1 Li Li13 1 0.5893 0.2423 0.1975 1 Li Li14 1 0.6897 0.4860 0.0742 1 Li Li15 1 0.7708 0.9832 0.4232 1 Li Li16 1 0.8997 0.4719 0.8009 1 Li Li17 1 0.9013 0.7465 0.3053 1 Mn Mn18 1 0.1594 0.3005 0.0502 1 Mn Mn19 1 0.3183 0.7727 0.4470 1 Mn Mn20 1 0.7007 0.2194 0.5550 1 Mn Mn21 1 0.8456 0.7124 0.9532 1 O O22 1 0.1026 0.9180 0.3858 1 O O23 1 0.1065 0.6952 0.8594 1 O O24 1 0.1521 0.3308 0.8820 1 O O25 1 0.1804 0.6013 0.3703 1 O O26 1 0.3246 0.8030 0.6123 1 O O27 1 0.3314 0.1055 0.0851 1 O O28 1 0.3665 0.4641 0.1193 1 O O29 1 0.4155 0.1944 0.6066 1 O O30 1 0.6057 0.7830 0.3883 1 O O31 1 0.6452 0.5429 0.8919 1 O O32 1 0.6664 0.1947 0.3819 1 O O33 1 0.6767 0.9030 0.9037 1 O O34 1 0.7833 0.4056 0.6238 1 O O35 1 0.8493 0.6927 0.1288 1 O O36 1 0.8919 0.0597 0.5892 1 O O37 1 0.9033 0.3206 0.1505 1 ]
0.559
0.081
0.2205
0.079
MP
Rb2CuH12(SeO7)2
data_[Rb4Cu2H24Se4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4107] _cell_length_b [12.7689] _cell_length_c [9.4894] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2156] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2CuH12(SeO7)2] _chemical_formula_sum '[Rb4 Cu2 H24 Se4 O28]' _cell_volume [752.9972] _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 4 0.3465 0.6507 0.1239 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 H H2 4 0.0038 0.6882 0.3325 1 H H3 4 0.0736 0.1008 0.2866 1 H H4 4 0.0862 0.6245 0.7273 1 H H5 4 0.3086 0.1351 0.0319 1 H H6 4 0.3101 0.5895 0.6912 1 H H7 4 0.3204 0.0579 0.9010 1 Se Se8 4 0.2700 0.1414 0.6086 1 O O9 4 0.0298 0.1752 0.6372 1 O O10 4 0.0329 0.6154 0.3065 1 O O11 4 0.1577 0.6102 0.6469 1 O O12 4 0.2402 0.0699 0.4577 1 O O13 4 0.2805 0.0611 0.9968 1 O O14 4 0.4096 0.0690 0.7491 1 O O15 4 0.4139 0.2493 0.5966 1 ]
0.561
0.0
0.221
0.0
MP
SrLaScO4
data_[Sr4La4Sc4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7493] _cell_length_b [12.4793] _cell_length_c [5.8905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [SrLaScO4] _chemical_formula_sum '[Sr4 La4 Sc4 O16]' _cell_volume [422.6313] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.3950 0.5132 1 La La1 4 0.0000 0.1085 0.4819 1 Sc Sc2 4 0.0000 0.2545 0.9959 1 O O3 8 0.2458 0.2294 0.7434 1 O O4 4 0.0000 0.0705 0.0837 1 O O5 4 0.0000 0.4171 0.9385 1 ]
3.634
0.03
0.5943
0.0364
MP
Li2Fe3TeO8
data_[Li4Fe6Te2O16] 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 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [6.0280] _cell_length_b [6.0280] _cell_length_c [9.8886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Li2Fe3TeO8] _chemical_formula_sum '[Li4 Fe6 Te2 O16]' _cell_volume [311.1794] _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 0.0000 0.0000 0.4879 1 Li Li1 2 0.3333 0.6667 0.9084 1 Fe Fe2 6 0.1693 0.3385 0.2130 1 Te Te3 2 0.3333 0.6667 0.4848 1 O O4 6 0.0359 0.5179 0.3451 1 O O5 6 0.1640 0.3280 0.5952 1 O O6 2 0.0000 0.0000 0.3034 1 O O7 2 0.3333 0.6667 0.1092 1 ]
0.071
0.042
0.0495
0.0474
MP
BaYFeO4
data_[Ba8Y8Fe8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.3562] _cell_length_b [5.7594] _cell_length_c [10.3831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaYFeO4] _chemical_formula_sum '[Ba8 Y8 Fe8 O32]' _cell_volume [798.7029] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0842 0.7500 0.8970 1 Ba Ba1 4 0.2125 0.2500 0.6737 1 Y Y2 4 0.0846 0.7500 0.5145 1 Y Y3 4 0.1433 0.2500 0.3096 1 Fe Fe4 4 0.0309 0.7500 0.2168 1 Fe Fe5 4 0.1925 0.2500 0.0231 1 O O6 8 0.0070 0.5097 0.3604 1 O O7 8 0.1111 0.5009 0.1322 1 O O8 8 0.2172 0.5100 0.4420 1 O O9 4 0.0883 0.2500 0.8815 1 O O10 4 0.2096 0.7500 0.6810 1 ]
1.775
0.0
0.4291
0.0
MP
LiZr2(AsO4)3
data_[Li4Zr8As12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3094] _cell_length_b [9.3400] _cell_length_c [15.9150] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1643] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiZr2(AsO4)3] _chemical_formula_sum '[Li4 Zr8 As12 O48]' _cell_volume [1131.2585] _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 0.0254 0.2167 0.3266 1 Zr Zr1 4 0.1427 0.5388 0.3878 1 Zr Zr2 4 0.3701 0.5225 0.1205 1 As As3 4 0.0332 0.1033 0.6445 1 As As4 4 0.2453 0.6225 0.6455 1 As As5 4 0.4597 0.2478 0.9908 1 O O6 4 0.0055 0.7351 0.3195 1 O O7 4 0.0703 0.5237 0.2336 1 O O8 4 0.0780 0.5972 0.6605 1 O O9 4 0.1488 0.5415 0.9668 1 O O10 4 0.1704 0.5802 0.5218 1 O O11 4 0.2111 0.1164 0.6405 1 O O12 4 0.2530 0.1719 0.9190 1 O O13 4 0.2866 0.6983 0.1648 1 O O14 4 0.3836 0.6207 0.4387 1 O O15 4 0.4177 0.5149 0.7265 1 O O16 4 0.4663 0.1384 0.5760 1 O O17 4 0.4928 0.1716 0.4077 1 ]
3.884
0.0
0.6105
0.0
MP
LiMn4(BO3)4
data_[Li1Mn4B4O12] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3298] _cell_length_b [5.7914] _cell_length_c [9.1027] _cell_angle_alpha [105.9159] _cell_angle_beta [92.9524] _cell_angle_gamma [112.1959] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiMn4(BO3)4] _chemical_formula_sum '[Li1 Mn4 B4 O12]' _cell_volume [246.3519] _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 0.7459 0.3283 0.8061 1 Mn Mn1 1 0.2268 0.2477 0.6025 1 Mn Mn2 1 0.2806 0.7557 0.8896 1 Mn Mn3 1 0.7465 0.7376 0.3911 1 Mn Mn4 1 0.7651 0.2723 0.1220 1 B B5 1 0.2246 0.2554 0.9483 1 B B6 1 0.2716 0.7346 0.5357 1 B B7 1 0.7117 0.2545 0.4633 1 B B8 1 0.7911 0.7530 0.0527 1 O O9 1 0.0948 0.8664 0.5575 1 O O10 1 0.1193 0.2830 0.0816 1 O O11 1 0.1311 0.3201 0.8254 1 O O12 1 0.2991 0.6182 0.6466 1 O O13 1 0.3893 0.7203 0.4083 1 O O14 1 0.4449 0.1760 0.9351 1 O O15 1 0.6023 0.2790 0.5955 1 O O16 1 0.6219 0.8928 0.0770 1 O O17 1 0.6781 0.3678 0.3523 1 O O18 1 0.8312 0.6465 0.1686 1 O O19 1 0.8853 0.6997 0.9186 1 O O20 1 0.8872 0.1225 0.4391 1 ]
0.334
0.098
0.156
0.0914
MP
Li2CaTa2O7
data_[Li8Ca4Ta8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [18.4125] _cell_length_b [5.5689] _cell_length_c [5.5813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li2CaTa2O7] _chemical_formula_sum '[Li8 Ca4 Ta8 O28]' _cell_volume [572.2840] _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 0.2389 0.5000 0.0000 1 Ca Ca1 4 0.0000 0.2543 0.7500 1 Ta Ta2 8 0.1117 0.2474 0.2500 1 O O3 8 0.0858 0.0000 0.0000 1 O O4 8 0.1159 0.5000 0.0000 1 O O5 8 0.2139 0.2086 0.2500 1 O O6 4 0.0000 0.3240 0.2500 1 ]
2.485
0.005
0.5042
0.0088
MP
Na4Cd7(N5O6)6
data_[Na12Cd21N90O108] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [19.8708] _cell_length_b [19.8708] _cell_length_c [11.9524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Na4Cd7(N5O6)6] _chemical_formula_sum '[Na12 Cd21 N90 O108]' _cell_volume [4087.0971] _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 9 0.0030 0.5015 0.5031 1 Na Na1 3 0.0000 0.0000 0.5220 1 Cd Cd2 9 0.0721 0.9279 0.8978 1 Cd Cd3 9 0.1590 0.0795 0.0774 1 Cd Cd4 3 0.0000 0.0000 0.2348 1 N N5 18 0.0701 0.4034 0.6683 1 N N6 9 0.0575 0.9425 0.1163 1 N N7 9 0.0878 0.9122 0.1746 1 N N8 9 0.0891 0.9109 0.6446 1 N N9 9 0.1023 0.5512 0.8945 1 N N10 9 0.1241 0.0620 0.8907 1 N N11 9 0.1767 0.0884 0.3544 1 N N12 9 0.1800 0.0900 0.8239 1 N N13 9 0.2182 0.4364 0.4281 1 O O14 18 0.0019 0.3257 0.9983 1 O O15 18 0.0509 0.2522 0.9508 1 O O16 18 0.1278 0.4068 0.7243 1 O O17 9 0.0525 0.9475 0.6478 1 O O18 9 0.1016 0.0508 0.3621 1 O O19 9 0.1074 0.8926 0.7425 1 O O20 9 0.1088 0.8912 0.5591 1 O O21 9 0.2078 0.1039 0.2554 1 O O22 9 0.2176 0.1088 0.4377 1 ]
2.861
0.241
0.537
0.1786
MP
CaTiN2
data_[Ca16Ti16N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [4.9969] _cell_length_b [10.0652] _cell_length_c [17.1527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [CaTiN2] _chemical_formula_sum '[Ca16 Ti16 N32]' _cell_volume [862.6990] _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 [ Ca Ca0 8 0.2408 0.5034 0.5626 1 Ca Ca1 8 0.2483 0.7474 0.6874 1 Ti Ti2 8 0.2014 0.0227 0.3126 1 Ti Ti3 8 0.2107 0.7273 0.9379 1 N N4 8 0.1683 0.2441 0.5481 1 N N5 8 0.1749 0.0011 0.7017 1 N N6 8 0.2334 0.2100 0.3274 1 N N7 8 0.2463 0.0403 0.9231 1 ]
2.243
0.0
0.4808
0.0
MP
AgI3O8
data_[Ag8I24O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.2534] _cell_length_b [8.2534] _cell_length_c [24.1483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [AgI3O8] _chemical_formula_sum '[Ag8 I24 O64]' _cell_volume [1644.9348] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.3697 1 Ag Ag1 4 0.0000 0.5000 0.6162 1 I I2 8 0.2202 0.7496 0.7193 1 I I3 8 0.2282 0.7476 0.9713 1 I I4 4 0.0000 0.0000 0.1577 1 I I5 4 0.0000 0.5000 0.0943 1 O O6 8 0.0039 0.7297 0.7074 1 O O7 8 0.0114 0.7628 0.9599 1 O O8 8 0.0478 0.1666 0.2058 1 O O9 8 0.0553 0.3321 0.4526 1 O O10 8 0.0678 0.2332 0.5708 1 O O11 8 0.0744 0.2579 0.3247 1 O O12 8 0.0841 0.2385 0.8380 1 O O13 8 0.0925 0.2667 0.0885 1 ]
2.294
0.0
0.4859
0.0
MP
BaY2(MoO4)4
data_[Ba4Y8Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.3239] _cell_length_b [12.7710] _cell_length_c [19.6315] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3946] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaY2(MoO4)4] _chemical_formula_sum '[Ba4 Y8 Mo16 O64]' _cell_volume [1334.3913] _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 0.4687 0.2500 1 Y Y1 8 0.0022 0.3513 0.4679 1 Mo Mo2 8 0.0036 0.2399 0.8521 1 Mo Mo3 8 0.0124 0.0584 0.0901 1 O O4 8 0.1185 0.0822 0.3310 1 O O5 8 0.1269 0.6385 0.3261 1 O O6 8 0.1587 0.1705 0.0439 1 O O7 8 0.1682 0.2592 0.5665 1 O O8 8 0.2077 0.1938 0.7112 1 O O9 8 0.2320 0.0479 0.6019 1 O O10 8 0.2343 0.3507 0.1324 1 O O11 8 0.2421 0.4827 0.5351 1 ]
3.319
0.042
0.5724
0.0474
MP
Ag5TePO4
data_[Ag10Te2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [7.1449] _cell_length_b [7.1449] _cell_length_c [7.3997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Ag5TePO4] _chemical_formula_sum '[Ag10 Te2 P2 O8]' _cell_volume [377.7483] _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 [ Ag Ag0 8 0.2276 0.7276 0.2003 1 Ag Ag1 2 0.0000 0.5000 0.4618 1 Te Te2 2 0.0000 0.5000 0.0055 1 P P3 2 0.0000 0.0000 0.5000 1 O O4 8 0.0000 0.1804 0.6195 1 ]
0.471
0.009
0.1971
0.014
MP
Cs2MgO2
data_[Cs16Mg8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.0691] _cell_length_b [6.7840] _cell_length_c [16.7126] _cell_angle_alpha [90.0000] _cell_angle_beta [116.8970] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs2MgO2] _chemical_formula_sum '[Cs16 Mg8 O16]' _cell_volume [1018.1177] _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 [ Cs Cs0 4 0.0751 0.6341 0.3365 1 Cs Cs1 4 0.1479 0.1648 0.4726 1 Cs Cs2 4 0.3206 0.0859 0.7414 1 Cs Cs3 4 0.4280 0.5704 0.8781 1 Mg Mg4 4 0.2464 0.6288 0.6258 1 Mg Mg5 4 0.4133 0.5504 0.5399 1 O O6 4 0.1431 0.6905 0.6939 1 O O7 4 0.2663 0.7329 0.0285 1 O O8 4 0.3753 0.1189 0.9328 1 O O9 4 0.3834 0.0881 0.1396 1 ]
2.034
0.064
0.4589
0.0659
MP
Li2HfO3
data_[Li8Hf4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.4377] _cell_length_b [9.0211] _cell_length_c [5.4114] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7781] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2HfO3] _chemical_formula_sum '[Li8 Hf4 O12]' _cell_volume [244.7488] _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 0.0758 0.2500 1 Li Li1 4 0.0000 0.2418 0.7500 1 Hf Hf2 4 0.0000 0.4092 0.2500 1 O O3 8 0.2274 0.4245 0.0154 1 O O4 4 0.2500 0.2500 0.5000 1 ]
4.532
0.003
0.6486
0.0058
MP
K5YNi2(NO2)12
data_[K10Y2Ni4N24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3] _cell_length_a [10.6139] _cell_length_b [10.6139] _cell_length_c [10.6139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [201] _chemical_formula_structural [K5YNi2(NO2)12] _chemical_formula_sum '[K10 Y2 Ni4 N24 O48]' _cell_volume [1195.7170] _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 6 0.0000 0.0000 0.5000 1 K K1 4 0.2500 0.2500 0.7500 1 Y Y2 2 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.2500 0.2500 0.2500 1 N N4 24 0.0552 0.2437 0.2432 1 O O5 24 0.0055 0.1429 0.7818 1 O O6 24 0.0069 0.3435 0.7446 1 ]
1.475
0.212
0.3902
0.1628
MP
Li6Ni11(OF12)2
data_[Li6Ni11O2F24] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [7.9650] _cell_length_b [7.9720] _cell_length_c [8.6190] _cell_angle_alpha [73.7413] _cell_angle_beta [73.4381] _cell_angle_gamma [86.4858] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li6Ni11(OF12)2] _chemical_formula_sum '[Li6 Ni11 O2 F24]' _cell_volume [503.4950] _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 0.1116 0.4197 0.7523 1 Li Li1 1 0.2041 0.0601 0.5465 1 Li Li2 1 0.2832 0.6623 0.8911 1 Li Li3 1 0.7128 0.3381 0.1021 1 Li Li4 1 0.8008 0.9573 0.4417 1 Li Li5 1 0.8898 0.5632 0.2636 1 Ni Ni6 1 0.0042 0.0094 0.0018 1 Ni Ni7 1 0.1336 0.2577 0.1458 1 Ni Ni8 1 0.2219 0.8415 0.2525 1 Ni Ni9 1 0.3094 0.4762 0.2956 1 Ni Ni10 1 0.3700 0.0909 0.8814 1 Ni Ni11 1 0.4520 0.7006 0.4705 1 Ni Ni12 1 0.5409 0.2999 0.5231 1 Ni Ni13 1 0.6062 0.8991 0.1271 1 Ni Ni14 1 0.7009 0.5413 0.6913 1 Ni Ni15 1 0.7839 0.1524 0.7549 1 Ni Ni16 1 0.8664 0.7519 0.8411 1 O O17 1 0.1527 0.2174 0.9265 1 O O18 1 0.4366 0.7045 0.2442 1 F F19 1 0.0067 0.9990 0.2460 1 F F20 1 0.0838 0.6194 0.3219 1 F F21 1 0.0848 0.6258 0.8258 1 F F22 1 0.1605 0.2505 0.3748 1 F F23 1 0.2266 0.8597 0.9929 1 F F24 1 0.2397 0.8572 0.4774 1 F F25 1 0.2947 0.4671 0.0687 1 F F26 1 0.3216 0.4546 0.5504 1 F F27 1 0.3812 0.0922 0.6468 1 F F28 1 0.3899 0.0642 0.1188 1 F F29 1 0.4783 0.6718 0.7012 1 F F30 1 0.5230 0.3218 0.2957 1 F F31 1 0.5582 0.2946 0.7679 1 F F32 1 0.6261 0.9062 0.3526 1 F F33 1 0.6349 0.9257 0.8727 1 F F34 1 0.6804 0.5321 0.4586 1 F F35 1 0.7093 0.5406 0.9212 1 F F36 1 0.7541 0.1516 0.5329 1 F F37 1 0.7678 0.1305 0.0080 1 F F38 1 0.8433 0.7632 0.6135 1 F F39 1 0.8488 0.7779 0.0799 1 F F40 1 0.9033 0.3733 0.1768 1 F F41 1 0.9070 0.3799 0.6826 1 F F42 1 0.9948 0.9978 0.7601 1 ]
3.33
0.057
0.5732
0.0602
MP
Sb3O2F5
data_[Sb12O8F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6969] _cell_length_b [18.5239] _cell_length_c [6.6042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sb3O2F5] _chemical_formula_sum '[Sb12 O8 F20]' _cell_volume [696.9291] _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 8 0.1194 0.1009 0.5384 1 Sb Sb1 4 0.2146 0.7500 0.4530 1 O O2 8 0.0439 0.6740 0.2825 1 F F3 8 0.0886 0.5278 0.3232 1 F F4 8 0.1505 0.6195 0.6516 1 F F5 4 0.0995 0.2500 0.3902 1 ]
3.576
0.057
0.5904
0.0602
MP
Nd2Sb3Au
data_[Nd2Sb3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [9.8102] _cell_length_b [9.8102] _cell_length_c [41.1524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2Sb3Au] _chemical_formula_sum '[Nd2 Sb3 Au1]' _cell_volume [3960.4639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.5000 0.5000 0.2429 1 Sb Sb1 2 0.5000 0.5000 0.3090 1 Sb Sb2 1 0.5000 0.5000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
0.121
3.147
0.0744
0.8072
MP
CsAsO3
data_[Cs2As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [5.0414] _cell_length_b [5.0414] _cell_length_c [9.9941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [CsAsO3] _chemical_formula_sum '[Cs2 As2 O6]' _cell_volume [219.9798] _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 0.2068 1 As As1 2 0.3333 0.6667 0.5000 1 O O2 6 0.0000 0.3982 0.6082 1 ]
2.192
0.101
0.4756
0.0936
MP
Ag4Mo2Se3O16
data_[Ag16Mo8Se12O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.7850] _cell_length_b [16.1614] _cell_length_c [16.1078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [Ag4Mo2Se3O16] _chemical_formula_sum '[Ag16 Mo8 Se12 O64]' _cell_volume [1505.9735] _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 8 0.1679 0.5027 0.0769 1 Ag Ag1 4 0.1784 0.1603 0.7500 1 Ag Ag2 4 0.3053 0.0007 0.2500 1 Mo Mo3 8 0.3597 0.1727 0.0884 1 Se Se4 8 0.3304 0.6395 0.6011 1 Se Se5 4 0.2453 0.6359 0.2500 1 O O6 8 0.0788 0.6041 0.6380 1 O O7 8 0.1784 0.2169 0.1622 1 O O8 8 0.2009 0.0862 0.0542 1 O O9 8 0.3410 0.6235 0.0028 1 O O10 8 0.3481 0.7419 0.6218 1 O O11 8 0.4394 0.6044 0.1673 1 O O12 8 0.4531 0.0889 0.6494 1 O O13 4 0.0791 0.5517 0.2500 1 O O14 4 0.3105 0.2500 0.0000 1 ]
1.779
0.0
0.4296
0.0
MP
Li7Co(O2F)2
data_[Li14Co2O8F4] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3467] _cell_length_b [5.7168] _cell_length_c [10.2451] _cell_angle_alpha [74.5227] _cell_angle_beta [86.0692] _cell_angle_gamma [65.2154] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li7Co(O2F)2] _chemical_formula_sum '[Li14 Co2 O8 F4]' _cell_volume [273.6600] _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 1 0.0092 0.3480 0.7457 1 Li Li1 1 0.0170 0.6067 0.8968 1 Li Li2 1 0.0279 0.6880 0.5309 1 Li Li3 1 0.0324 0.2963 0.1219 1 Li Li4 1 0.0514 0.9647 0.6779 1 Li Li5 1 0.4644 0.6684 0.3881 1 Li Li6 1 0.4793 0.0211 0.8279 1 Li Li7 1 0.4833 0.3308 0.9574 1 Li Li8 1 0.5098 0.3521 0.6138 1 Li Li9 1 0.5137 0.7012 0.0629 1 Li Li10 1 0.5138 0.2851 0.2780 1 Li Li11 1 0.5295 0.6255 0.7418 1 Li Li12 1 0.9466 0.7351 0.2317 1 Li Li13 1 0.9572 0.3336 0.4432 1 Co Co14 1 0.4945 0.9960 0.5078 1 Co Co15 1 0.9948 0.0016 0.9484 1 O O16 1 0.1726 0.2268 0.9442 1 O O17 1 0.2256 0.2258 0.6069 1 O O18 1 0.3097 0.7420 0.8819 1 O O19 1 0.3353 0.7504 0.5654 1 O O20 1 0.6545 0.2347 0.4594 1 O O21 1 0.7175 0.2294 0.7952 1 O O22 1 0.7439 0.7777 0.4042 1 O O23 1 0.8358 0.7833 0.0364 1 F F24 1 0.1362 0.3296 0.2787 1 F F25 1 0.3115 0.7287 0.2192 1 F F26 1 0.6793 0.3039 0.1117 1 F F27 1 0.8535 0.7137 0.7228 1 ]
1.228
0.089
0.3535
0.0849
MP
BaSbF5
data_[Ba4Sb4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [4.8027] _cell_length_b [9.5172] _cell_length_c [11.4578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [BaSbF5] _chemical_formula_sum '[Ba4 Sb4 F20]' _cell_volume [523.7172] _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 0.0127 0.2500 0.0000 1 Sb Sb1 4 0.3921 0.0559 0.2500 1 F F2 8 0.1135 0.5119 0.6166 1 F F3 8 0.4697 0.6919 0.1148 1 F F4 4 0.1020 0.2081 0.2500 1 ]
4.752
0.0
0.6604
0.0
MP
Os4C12SO12
data_[Os16C48S4O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.5150] _cell_length_b [15.2560] _cell_length_c [16.6696] _cell_angle_alpha [104.2430] _cell_angle_beta [90.0385] _cell_angle_gamma [106.1760] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Os4C12SO12] _chemical_formula_sum '[Os16 C48 S4 O48]' _cell_volume [2010.2154] _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 [ Os Os0 1 0.0320 0.6850 0.7230 1 Os Os1 1 0.0726 0.2114 0.6547 1 Os Os2 1 0.0744 0.6977 0.8950 1 Os Os3 1 0.1388 0.2125 0.1574 1 Os Os4 1 0.2140 0.8622 0.8374 1 Os Os5 1 0.3455 0.3164 0.7760 1 Os Os6 1 0.3516 0.1384 0.6619 1 Os Os7 1 0.3771 0.3023 0.6038 1 Os Os8 1 0.6224 0.6968 0.3943 1 Os Os9 1 0.6469 0.8613 0.3373 1 Os Os10 1 0.6507 0.6834 0.2229 1 Os Os11 1 0.7858 0.1380 0.1632 1 Os Os12 1 0.8622 0.7877 0.8430 1 Os Os13 1 0.9266 0.7878 0.3427 1 Os Os14 1 0.9270 0.3023 0.1055 1 Os Os15 1 0.9682 0.3157 0.2776 1 C C16 1 0.0317 0.2553 0.5607 1 C C17 1 0.0647 0.5692 0.7336 1 C C18 1 0.0698 0.4194 0.0964 1 C C19 1 0.0733 0.7273 0.2810 1 C C20 1 0.0809 0.9091 0.3850 1 C C21 1 0.0909 0.7479 0.0120 1 C C22 1 0.1551 0.3810 0.3539 1 C C23 1 0.1772 0.0922 0.1154 1 C C24 1 0.1916 0.6924 0.6425 1 C C25 1 0.2205 0.9907 0.8861 1 C C26 1 0.2221 0.3802 0.8529 1 C C27 1 0.2229 0.2575 0.0638 1 C C28 1 0.2276 0.0104 0.6135 1 C C29 1 0.2601 0.6530 0.8997 1 C C30 1 0.3452 0.2728 0.2194 1 C C31 1 0.3467 0.2509 0.4869 1 C C32 1 0.3485 0.4191 0.5954 1 C C33 1 0.3560 0.8645 0.9271 1 C C34 1 0.3928 0.6498 0.3974 1 C C35 1 0.3944 0.8836 0.7694 1 C C36 1 0.4879 0.8835 0.2697 1 C C37 1 0.4918 0.1359 0.5723 1 C C38 1 0.4933 0.4318 0.7648 1 C C39 1 0.4973 0.6891 0.1418 1 C C40 1 0.4981 0.3093 0.8563 1 C C41 1 0.5030 0.5675 0.2326 1 C C42 1 0.5079 0.8652 0.4275 1 C C43 1 0.5085 0.1152 0.7297 1 C C44 1 0.6065 0.1144 0.2316 1 C C45 1 0.6078 0.3467 0.6001 1 C C46 1 0.6445 0.1357 0.0729 1 C C47 1 0.6516 0.5807 0.4028 1 C C48 1 0.6530 0.7473 0.5111 1 C C49 1 0.6557 0.7289 0.7810 1 C C50 1 0.7424 0.3474 0.1002 1 C C51 1 0.7661 0.9902 0.3849 1 C C52 1 0.7730 0.6183 0.1471 1 C C53 1 0.7780 0.7429 0.9364 1 C C54 1 0.7797 0.0095 0.1154 1 C C55 1 0.8111 0.3112 0.3591 1 C C56 1 0.8274 0.9083 0.8866 1 C C57 1 0.8441 0.6212 0.6466 1 C C58 1 0.9073 0.2512 0.9887 1 C C59 1 0.9154 0.0905 0.6140 1 C C60 1 0.9258 0.2701 0.7172 1 C C61 1 0.9293 0.5805 0.9021 1 C C62 1 0.9356 0.4314 0.2670 1 C C63 1 0.9655 0.7448 0.4375 1 S S64 1 0.0051 0.8398 0.7311 1 S S65 1 0.1642 0.1618 0.7681 1 S S66 1 0.8328 0.8377 0.2307 1 S S67 1 0.9961 0.1609 0.2691 1 O O68 1 0.0049 0.7221 0.4945 1 O O69 1 0.0872 0.4970 0.7330 1 O O70 1 0.0971 0.7812 0.0830 1 O O71 1 0.1419 0.4156 0.8986 1 O O72 1 0.1483 0.9335 0.5837 1 O O73 1 0.1575 0.4912 0.0919 1 O O74 1 0.1602 0.6891 0.2427 1 O O75 1 0.1710 0.9846 0.4082 1 O O76 1 0.1988 0.0184 0.0931 1 O O77 1 0.2197 0.0679 0.9161 1 O O78 1 0.2509 0.6210 0.3968 1 O O79 1 0.2701 0.4189 0.4000 1 O O80 1 0.2876 0.2814 0.0080 1 O O81 1 0.2941 0.7002 0.5969 1 O O82 1 0.3243 0.2165 0.4159 1 O O83 1 0.3289 0.4907 0.5924 1 O O84 1 0.3747 0.6257 0.9002 1 O O85 1 0.3905 0.8952 0.2278 1 O O86 1 0.4017 0.6957 0.0960 1 O O87 1 0.4099 0.4947 0.2315 1 O O88 1 0.4231 0.8768 0.4817 1 O O89 1 0.4510 0.8746 0.9816 1 O O90 1 0.4700 0.3100 0.2580 1 O O91 1 0.4975 0.1023 0.2736 1 O O92 1 0.5028 0.8938 0.7271 1 O O93 1 0.5308 0.6930 0.7421 1 O O94 1 0.5498 0.1245 0.0181 1 O O95 1 0.5765 0.1250 0.5179 1 O O96 1 0.5882 0.5037 0.7648 1 O O97 1 0.5924 0.3010 0.9020 1 O O98 1 0.6066 0.1034 0.7713 1 O O99 1 0.6287 0.3754 0.0995 1 O O100 1 0.6691 0.5087 0.4061 1 O O101 1 0.6756 0.7804 0.5822 1 O O102 1 0.7104 0.3057 0.4059 1 O O103 1 0.7136 0.7204 0.9930 1 O O104 1 0.7281 0.5853 0.6010 1 O O105 1 0.7499 0.3734 0.6008 1 O O106 1 0.7795 0.9321 0.0865 1 O O107 1 0.8102 0.9832 0.9098 1 O O108 1 0.8211 0.0163 0.5931 1 O O109 1 0.8378 0.3059 0.7572 1 O O110 1 0.8385 0.5088 0.9049 1 O O111 1 0.8416 0.0681 0.4135 1 O O112 1 0.8508 0.5806 0.1015 1 O O113 1 0.8967 0.2178 0.9177 1 O O114 1 0.9133 0.5037 0.2680 1 O O115 1 0.9896 0.2786 0.5049 1 ]
2.134
0.192
0.4696
0.1514
MP
SeCl4
data_[Se16Cl64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.4633] _cell_length_b [10.3366] _cell_length_c [15.9462] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SeCl4] _chemical_formula_sum '[Se16 Cl64]' _cell_volume [2563.6226] _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 [ Se Se0 8 0.0029 0.7384 0.3841 1 Se Se1 8 0.1345 0.0240 0.3142 1 Cl Cl2 8 0.0017 0.0072 0.3659 1 Cl Cl3 8 0.0026 0.4760 0.8719 1 Cl Cl4 8 0.1013 0.2498 0.5736 1 Cl Cl5 8 0.1108 0.2491 0.0275 1 Cl Cl6 8 0.1194 0.2429 0.8081 1 Cl Cl7 8 0.1232 0.2393 0.3056 1 Cl Cl8 8 0.2282 0.0087 0.2566 1 Cl Cl9 8 0.2304 0.0177 0.4651 1 ]
3.066
0.0
0.5534
0.0
MP
As2O3
data_[As32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.6840] _cell_length_b [11.6840] _cell_length_c [11.6840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [As2O3] _chemical_formula_sum '[As32 O48]' _cell_volume [1595.0660] _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 [ As As0 32 0.0989 0.0989 0.4011 1 O O1 48 0.0000 0.0000 0.3305 1 ]
4.023
0.003
0.6192
0.0058
MP
Sr2LuRuO6
data_[Sr4Lu2Ru2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Lu 1.2700 1.7500 1.0010 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7783] _cell_length_b [5.7917] _cell_length_c [9.9844] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1159] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr2LuRuO6] _chemical_formula_sum '[Sr4 Lu2 Ru2 O12]' _cell_volume [273.3278] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2431 0.0273 0.2490 1 Lu Lu1 2 0.5000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 O O3 4 0.1709 0.2300 0.9650 1 O O4 4 0.2335 0.7081 0.9655 1 O O5 4 0.3037 0.0131 0.7377 1 ]
0.115
0.0
0.0716
0.0
MP
Na4WO5
data_[Na8W2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [5.7388] _cell_length_b [5.7716] _cell_length_c [8.6036] _cell_angle_alpha [101.5372] _cell_angle_beta [109.0790] _cell_angle_gamma [102.2919] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na4WO5] _chemical_formula_sum '[Na8 W2 O10]' _cell_volume [251.6750] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.1197 0.5060 0.7061 1 Na Na1 2 0.3025 0.9970 0.6022 1 Na Na2 2 0.3077 0.5127 0.0974 1 Na Na3 1 0.5000 0.0000 0.0000 1 Na Na4 1 0.5000 0.5000 0.5000 1 W W5 2 0.1012 0.0036 0.2051 1 O O6 2 0.0774 0.8090 0.9634 1 O O7 2 0.0914 0.2216 0.3998 1 O O8 2 0.2403 0.2145 0.8441 1 O O9 2 0.2592 0.7913 0.3147 1 O O10 2 0.4362 0.2222 0.2418 1 ]
3.801
0.0
0.6053
0.0
MP
Ba3In2O6
data_[Ba6In4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2577] _cell_length_b [4.2577] _cell_length_c [21.9827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba3In2O6] _chemical_formula_sum '[Ba6 In4 O12]' _cell_volume [398.4968] _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 4 0.0000 0.0000 0.3170 1 Ba Ba1 2 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.0000 0.1028 1 O O3 8 0.0000 0.5000 0.0839 1 O O4 4 0.0000 0.0000 0.1986 1 ]
0.598
0.0
0.2303
0.0
MP
Mg2AgPd
data_[Mg4Ag2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.2294] _cell_length_b [11.5220] _cell_length_c [16.2943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg2AgPd] _chemical_formula_sum '[Mg4 Ag2 Pd2]' _cell_volume [1920.5038] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2400 0.0000 0.0000 1 Ag Ag1 2 0.0000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
0.035
1.587
0.0285
0.5847
MP
Sr20Fe3Co7(MoO6)10
data_[Sr20Fe3Co7Mo10O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.7837] _cell_length_b [11.2904] _cell_length_c [12.7188] _cell_angle_alpha [102.8291] _cell_angle_beta [97.7655] _cell_angle_gamma [106.7637] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sr20Fe3Co7(MoO6)10] _chemical_formula_sum '[Sr20 Fe3 Co7 Mo10 O60]' _cell_volume [1281.4583] _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 [ Sr Sr0 1 0.0466 0.7260 0.8508 1 Sr Sr1 1 0.0493 0.2237 0.8503 1 Sr Sr2 1 0.1442 0.1720 0.5462 1 Sr Sr3 1 0.1485 0.6743 0.5478 1 Sr Sr4 1 0.2422 0.1222 0.2492 1 Sr Sr5 1 0.2466 0.6257 0.2514 1 Sr Sr6 1 0.3494 0.0739 0.9497 1 Sr Sr7 1 0.3556 0.5752 0.9501 1 Sr Sr8 1 0.4492 0.0259 0.6493 1 Sr Sr9 1 0.4530 0.5265 0.6528 1 Sr Sr10 1 0.5534 0.4773 0.3505 1 Sr Sr11 1 0.5551 0.9760 0.3500 1 Sr Sr12 1 0.6524 0.4295 0.0510 1 Sr Sr13 1 0.6570 0.9235 0.0526 1 Sr Sr14 1 0.7477 0.3758 0.7499 1 Sr Sr15 1 0.7515 0.8741 0.7511 1 Sr Sr16 1 0.8502 0.3220 0.4484 1 Sr Sr17 1 0.8533 0.8271 0.4478 1 Sr Sr18 1 0.9475 0.7782 0.1504 1 Sr Sr19 1 0.9480 0.2715 0.1512 1 Fe Fe20 1 0.6027 0.2020 0.2008 1 Fe Fe21 1 0.8005 0.5996 0.5997 1 Fe Fe22 1 0.9988 0.4999 0.0006 1 Co Co23 1 0.1997 0.8993 0.3990 1 Co Co24 1 0.2000 0.4008 0.3996 1 Co Co25 1 0.3988 0.7992 0.8002 1 Co Co26 1 0.4012 0.3012 0.8012 1 Co Co27 1 0.6000 0.6991 0.1995 1 Co Co28 1 0.7999 0.1004 0.5994 1 Co Co29 1 0.9998 0.9997 0.0006 1 Mo Mo30 1 0.1005 0.4491 0.6999 1 Mo Mo31 1 0.1021 0.9514 0.7006 1 Mo Mo32 1 0.3000 0.3496 0.1000 1 Mo Mo33 1 0.3011 0.8503 0.1000 1 Mo Mo34 1 0.4974 0.2491 0.5001 1 Mo Mo35 1 0.4997 0.7508 0.5001 1 Mo Mo36 1 0.6984 0.1487 0.8983 1 Mo Mo37 1 0.6994 0.6508 0.8997 1 Mo Mo38 1 0.9005 0.0494 0.3007 1 Mo Mo39 1 0.9011 0.5505 0.3005 1 O O40 1 0.0200 0.4509 0.3395 1 O O41 1 0.0255 0.9490 0.3420 1 O O42 1 0.0506 0.4751 0.8484 1 O O43 1 0.0547 0.9764 0.8460 1 O O44 1 0.0640 0.2115 0.3555 1 O O45 1 0.0734 0.7097 0.3583 1 O O46 1 0.1323 0.6895 0.0429 1 O O47 1 0.1345 0.1925 0.0441 1 O O48 1 0.1476 0.4268 0.5554 1 O O49 1 0.1509 0.9279 0.5567 1 O O50 1 0.1749 0.4486 0.0568 1 O O51 1 0.1800 0.9465 0.0583 1 O O52 1 0.2189 0.3510 0.7408 1 O O53 1 0.2226 0.8517 0.7409 1 O O54 1 0.2509 0.3738 0.2444 1 O O55 1 0.2544 0.8754 0.2445 1 O O56 1 0.2639 0.6067 0.7566 1 O O57 1 0.2684 0.1088 0.7562 1 O O58 1 0.3337 0.0930 0.4442 1 O O59 1 0.3342 0.5913 0.4446 1 O O60 1 0.3464 0.3243 0.9551 1 O O61 1 0.3509 0.8268 0.9550 1 O O62 1 0.3794 0.3488 0.4597 1 O O63 1 0.3800 0.8496 0.4605 1 O O64 1 0.4224 0.7537 0.1410 1 O O65 1 0.4228 0.2495 0.1411 1 O O66 1 0.4500 0.2725 0.6442 1 O O67 1 0.4507 0.7723 0.6452 1 O O68 1 0.4641 0.5064 0.1551 1 O O69 1 0.4694 0.0117 0.1555 1 O O70 1 0.5306 0.4861 0.8429 1 O O71 1 0.5333 0.9938 0.8434 1 O O72 1 0.5463 0.2239 0.3525 1 O O73 1 0.5474 0.7239 0.3550 1 O O74 1 0.5782 0.7487 0.8578 1 O O75 1 0.5794 0.2484 0.8601 1 O O76 1 0.6232 0.1546 0.5419 1 O O77 1 0.6254 0.6510 0.5428 1 O O78 1 0.6489 0.1739 0.0456 1 O O79 1 0.6502 0.6731 0.0487 1 O O80 1 0.6667 0.9051 0.5563 1 O O81 1 0.6680 0.4096 0.5553 1 O O82 1 0.7227 0.3838 0.2410 1 O O83 1 0.7336 0.8915 0.2465 1 O O84 1 0.7485 0.1263 0.7543 1 O O85 1 0.7506 0.6234 0.7470 1 O O86 1 0.7684 0.1509 0.2568 1 O O87 1 0.7750 0.6430 0.2593 1 O O88 1 0.8233 0.0561 0.9406 1 O O89 1 0.8272 0.5503 0.9392 1 O O90 1 0.8496 0.5750 0.4526 1 O O91 1 0.8508 0.0766 0.4508 1 O O92 1 0.8695 0.3109 0.9556 1 O O93 1 0.8708 0.8123 0.9550 1 O O94 1 0.9326 0.7903 0.6446 1 O O95 1 0.9327 0.2957 0.6468 1 O O96 1 0.9509 0.5247 0.1474 1 O O97 1 0.9515 0.0286 0.1516 1 O O98 1 0.9745 0.5493 0.6594 1 O O99 1 0.9765 0.0463 0.6603 1 ]
0.957
0.001
0.307
0.0024
MP
LaIO
data_[La2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1660] _cell_length_b [4.1660] _cell_length_c [9.7488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaIO] _chemical_formula_sum '[La2 I2 O2]' _cell_volume [169.1927] _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 [ La La0 2 0.0000 0.5000 0.8780 1 I I1 2 0.0000 0.5000 0.3181 1 O O2 2 0.0000 0.0000 0.0000 1 ]
3.289
0.0
0.5702
0.0
MP
CeSe2
data_[Ce8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [12.4171] _cell_length_b [12.4171] _cell_length_c [5.7077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [CeSe2] _chemical_formula_sum '[Ce8 Se16]' _cell_volume [880.0416] _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 [ Ce Ce0 8 0.0133 0.3081 0.0000 1 Se Se1 8 0.0068 0.3514 0.5000 1 Se Se2 8 0.1542 0.8311 0.0000 1 ]
0.486
0.212
0.2012
0.1628
MP
Sr2LaMn2O7
data_[Sr8La4Mn8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5604] _cell_length_b [20.0996] _cell_length_c [5.5610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sr2LaMn2O7] _chemical_formula_sum '[Sr8 La4 Mn8 O28]' _cell_volume [621.4962] _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 [ Sr Sr0 8 0.0000 0.1830 0.0000 1 La La1 4 0.0000 0.0000 0.0000 1 Mn Mn2 8 0.0000 0.0976 0.5000 1 O O3 16 0.2455 0.0918 0.2545 1 O O4 8 0.0000 0.1932 0.5000 1 O O5 4 0.0000 0.0000 0.5000 1 ]
0.507
0.079
0.2069
0.0775
MP
Ba3AlSb3
data_[Ba24Al8Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [21.3995] _cell_length_b [7.2806] _cell_length_c [14.2714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ba3AlSb3] _chemical_formula_sum '[Ba24 Al8 Sb24]' _cell_volume [2223.5001] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 16 0.1745 0.1954 0.6289 1 Ba Ba1 8 0.0000 0.1856 0.3528 1 Al Al2 8 0.0852 0.0000 0.0000 1 Sb Sb3 16 0.1590 0.2003 0.8801 1 Sb Sb4 8 0.0000 0.2036 0.1017 1 ]
0.555
0.0
0.2195
0.0
MP
Li5V2Co3O10
data_[Li5V2Co3O10] 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 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.0511] _cell_length_b [5.1827] _cell_length_c [7.9087] _cell_angle_alpha [108.9614] _cell_angle_beta [101.0232] _cell_angle_gamma [101.1174] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li5V2Co3O10] _chemical_formula_sum '[Li5 V2 Co3 O10]' _cell_volume [184.7994] _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 0.2091 0.9076 0.4028 1 Li Li1 2 0.4042 0.3056 0.7938 1 Li Li2 1 0.5000 0.5000 0.5000 1 V V3 2 0.1095 0.7009 0.6903 1 Co Co4 2 0.2847 0.0943 0.0932 1 Co Co5 1 0.0000 0.5000 0.0000 1 O O6 2 0.0459 0.0849 0.8451 1 O O7 2 0.1340 0.3223 0.5431 1 O O8 2 0.2162 0.4731 0.2416 1 O O9 2 0.3452 0.7071 0.9381 1 O O10 2 0.4306 0.8953 0.6614 1 ]
0.045
0.123
0.0347
0.1087
MP
WOF4
data_[W16O16F64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [19.6892] _cell_length_b [5.7962] _cell_length_c [15.2458] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5127] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [WOF4] _chemical_formula_sum '[W16 O16 F64]' _cell_volume [1595.4156] _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 [ W W0 8 0.1107 0.4100 0.1817 1 W W1 8 0.1335 0.0952 0.8877 1 O O2 8 0.1303 0.3791 0.6171 1 O O3 8 0.1732 0.1053 0.4756 1 F F4 8 0.0078 0.3691 0.1139 1 F F5 8 0.0387 0.1363 0.8882 1 F F6 8 0.0832 0.3874 0.7671 1 F F7 8 0.0850 0.1203 0.2797 1 F F8 8 0.1281 0.8551 0.6230 1 F F9 8 0.1679 0.3663 0.9596 1 F F10 8 0.2025 0.3741 0.2867 1 F F11 8 0.2055 0.8731 0.3356 1 ]
5.037
0.047
0.675
0.0518
MP
SnBr2
data_[Sn6Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [12.6268] _cell_length_b [12.6268] _cell_length_c [4.3837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [SnBr2] _chemical_formula_sum '[Sn6 Br12]' _cell_volume [605.2796] _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 [ Sn Sn0 6 0.1086 0.4154 0.7500 1 Br Br1 6 0.0103 0.2457 0.2500 1 Br Br2 6 0.1322 0.6149 0.2500 1 ]
2.418
0.002
0.4979
0.0042
MP
SmPaO4
data_[Sm1Pa1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pa 1.5000 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8409] _cell_length_b [3.8409] _cell_length_c [5.5014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmPaO4] _chemical_formula_sum '[Sm1 Pa1 O4]' _cell_volume [81.1581] _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 1 0.0000 0.0000 0.0000 1 Pa Pa1 1 0.5000 0.5000 0.5000 1 O O2 4 0.0000 0.5000 0.2654 1 ]
2.296
0.004
0.4861
0.0073
MP
Dy5Bi11O24
data_[Dy10Bi22O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.5555] _cell_length_b [9.5572] _cell_length_c [15.6348] _cell_angle_alpha [90.0221] _cell_angle_beta [90.0126] _cell_angle_gamma [109.4822] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Dy5Bi11O24] _chemical_formula_sum '[Dy10 Bi22 O48]' _cell_volume [1346.0776] _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 [ Dy Dy0 1 0.2486 0.2502 0.7516 1 Dy Dy1 1 0.2510 0.2508 0.2501 1 Dy Dy2 1 0.5017 0.0014 0.4998 1 Dy Dy3 1 0.5034 0.0013 0.9988 1 Dy Dy4 1 0.6584 0.4066 0.8749 1 Dy Dy5 1 0.7484 0.7502 0.2492 1 Dy Dy6 1 0.7511 0.7513 0.7525 1 Dy Dy7 1 0.8562 0.1440 0.8924 1 Dy Dy8 1 0.9975 0.4992 0.9977 1 Dy Dy9 1 0.9996 0.4981 0.5005 1 Bi Bi10 1 0.0149 0.4847 0.2648 1 Bi Bi11 1 0.1102 0.8895 0.6409 1 Bi Bi12 1 0.1403 0.8587 0.1088 1 Bi Bi13 1 0.1560 0.9058 0.3749 1 Bi Bi14 1 0.1573 0.9089 0.8744 1 Bi Bi15 1 0.2330 0.2642 0.9814 1 Bi Bi16 1 0.2655 0.2341 0.5168 1 Bi Bi17 1 0.3423 0.5915 0.1240 1 Bi Bi18 1 0.3435 0.5952 0.6256 1 Bi Bi19 1 0.3592 0.6414 0.3910 1 Bi Bi20 1 0.3922 0.6070 0.8592 1 Bi Bi21 1 0.4849 0.0152 0.2331 1 Bi Bi22 1 0.5203 0.9873 0.7681 1 Bi Bi23 1 0.6089 0.3907 0.1392 1 Bi Bi24 1 0.6399 0.3599 0.6109 1 Bi Bi25 1 0.6569 0.4072 0.3749 1 Bi Bi26 1 0.7353 0.7654 0.4849 1 Bi Bi27 1 0.7656 0.7328 0.0137 1 Bi Bi28 1 0.8427 0.0922 0.6269 1 Bi Bi29 1 0.8452 0.0938 0.1227 1 Bi Bi30 1 0.8914 0.1093 0.3588 1 Bi Bi31 1 0.9806 0.5132 0.7362 1 O O32 1 0.0091 0.2415 0.2256 1 O O33 1 0.0097 0.7420 0.9755 1 O O34 1 0.0818 0.5960 0.1307 1 O O35 1 0.0885 0.1329 0.8607 1 O O36 1 0.0989 0.1466 0.6346 1 O O37 1 0.1020 0.6494 0.3852 1 O O38 1 0.1210 0.6546 0.6097 1 O O39 1 0.1514 0.1650 0.3833 1 O O40 1 0.2102 0.4769 0.7585 1 O O41 1 0.2181 0.0012 0.2327 1 O O42 1 0.2258 0.4590 0.4953 1 O O43 1 0.2452 0.5279 0.9800 1 O O44 1 0.2527 0.9690 0.5174 1 O O45 1 0.2772 0.0414 0.0056 1 O O46 1 0.2809 0.5011 0.2665 1 O O47 1 0.2888 0.0255 0.7447 1 O O48 1 0.3484 0.3353 0.1175 1 O O49 1 0.3797 0.8449 0.8900 1 O O50 1 0.3985 0.8493 0.1150 1 O O51 1 0.4045 0.3727 0.6417 1 O O52 1 0.4065 0.3522 0.8653 1 O O53 1 0.4153 0.9016 0.3666 1 O O54 1 0.4905 0.7588 0.5237 1 O O55 1 0.4941 0.2630 0.2726 1 O O56 1 0.5101 0.7429 0.7276 1 O O57 1 0.5126 0.2438 0.4771 1 O O58 1 0.5853 0.0991 0.6326 1 O O59 1 0.5937 0.6291 0.3602 1 O O60 1 0.5976 0.6452 0.1339 1 O O61 1 0.6147 0.1571 0.8870 1 O O62 1 0.6247 0.1557 0.1090 1 O O63 1 0.6541 0.6534 0.8830 1 O O64 1 0.7083 0.9752 0.2550 1 O O65 1 0.7194 0.4974 0.7390 1 O O66 1 0.7326 0.9668 0.9894 1 O O67 1 0.7469 0.4712 0.0109 1 O O68 1 0.7527 0.0321 0.4842 1 O O69 1 0.7760 0.5411 0.5075 1 O O70 1 0.7791 0.9997 0.7739 1 O O71 1 0.7896 0.5255 0.2427 1 O O72 1 0.8475 0.8340 0.6196 1 O O73 1 0.8781 0.3433 0.3900 1 O O74 1 0.8947 0.3482 0.6159 1 O O75 1 0.8995 0.8523 0.3649 1 O O76 1 0.8999 0.3931 0.8668 1 O O77 1 0.9062 0.8705 0.1405 1 O O78 1 0.9826 0.2551 0.0173 1 O O79 1 0.9934 0.7591 0.7745 1 ]
2.664
0.038
0.5203
0.0438