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 | Li3TeHO4 | data_[Li6Te2H2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5270]
_cell_length_b [6.4174]
_cell_length_c [6.8658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3TeHO4]
_chemical_formula_sum '[Li6 Te2 H2 O8]'
_cell_volume [223.7256]
_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 0.2519 0.5152 0.6517 1
Li Li1 2 0.2823 0.2500 0.3508 1
Te Te2 2 0.1753 0.7500 0.1857 1
H H3 2 0.4839 0.2500 0.0620 1
O O4 4 0.0944 0.5249 0.3278 1
O O5 2 0.4520 0.2500 0.6780 1
O O6 2 0.4735 0.7500 0.7862 1
] | 3.593 | 0.0 | 0.5915 | 0.0 |
MP | SmS2 | data_[Sm4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0611]
_cell_length_b [3.9914]
_cell_length_c [7.9672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmS2]
_chemical_formula_sum '[Sm4 S8]'
_cell_volume [256.3418]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2753 0.7148 0.1291 1
S S1 4 0.0026 0.1602 0.1094 1
S S2 4 0.3677 0.2401 0.3749 1
] | 0.529 | 0.0 | 0.2128 | 0.0 |
MP | Na2O | data_[Na68O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1313]
_cell_length_b [12.2610]
_cell_length_c [12.7779]
_cell_angle_alpha [89.1970]
_cell_angle_beta [87.8504]
_cell_angle_gamma [89.0376]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2O]
_chemical_formula_sum '[Na68 O34]'
_cell_volume [1742.3100]
_cell_formula_units_Z [34]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0054 0.6688 0.4233 1
Na Na1 1 0.0218 0.1572 0.0875 1
Na Na2 1 0.0423 0.7192 0.8191 1
Na Na3 1 0.0505 0.6688 0.1808 1
Na Na4 1 0.0513 0.4682 0.5888 1
Na Na5 1 0.0730 0.3554 0.9850 1
Na Na6 1 0.0751 0.1990 0.7282 1
Na Na7 1 0.0821 0.9375 0.8060 1
Na Na8 1 0.0850 0.9178 0.2786 1
Na Na9 1 0.1114 0.4506 0.1931 1
Na Na10 1 0.1266 0.1782 0.2815 1
Na Na11 1 0.1278 0.4771 0.8236 1
Na Na12 1 0.1305 0.2294 0.5187 1
Na Na13 1 0.1438 0.7221 0.0034 1
Na Na14 1 0.1545 0.9651 0.0041 1
Na Na15 1 0.1605 0.7547 0.6062 1
Na Na16 1 0.2208 0.9665 0.4565 1
Na Na17 1 0.2342 0.4684 0.3978 1
Na Na18 1 0.2360 0.7491 0.3911 1
Na Na19 1 0.2421 0.1105 0.8352 1
Na Na20 1 0.2846 0.5504 0.6269 1
Na Na21 1 0.2937 0.2507 0.9952 1
Na Na22 1 0.2959 0.8238 0.1566 1
Na Na23 1 0.3178 0.3064 0.6944 1
Na Na24 1 0.3207 0.4946 0.0335 1
Na Na25 1 0.3284 0.5972 0.2268 1
Na Na26 1 0.3363 0.1030 0.5871 1
Na Na27 1 0.3384 0.8511 0.7168 1
Na Na28 1 0.3626 0.6962 0.9041 1
Na Na29 1 0.3706 0.2935 0.4222 1
Na Na30 1 0.3838 0.9022 0.9227 1
Na Na31 1 0.3980 0.0610 0.2939 1
Na Na32 1 0.4164 0.3275 0.1917 1
Na Na33 1 0.4580 0.5929 0.4399 1
Na Na34 1 0.4819 0.8172 0.4449 1
Na Na35 1 0.4970 0.1377 0.8347 1
Na Na36 1 0.4990 0.4067 0.8440 1
Na Na37 1 0.5100 0.6701 0.6966 1
Na Na38 1 0.5102 0.1604 0.0713 1
Na Na39 1 0.5443 0.8172 0.2073 1
Na Na40 1 0.5524 0.3519 0.5891 1
Na Na41 1 0.5791 0.5754 0.2273 1
Na Na42 1 0.5843 0.1323 0.4778 1
Na Na43 1 0.5847 0.6856 0.9744 1
Na Na44 1 0.6091 0.3678 0.3220 1
Na Na45 1 0.6100 0.9362 0.9370 1
Na Na46 1 0.6421 0.9811 0.6774 1
Na Na47 1 0.6615 0.4173 0.0457 1
Na Na48 1 0.6808 0.5735 0.5477 1
Na Na49 1 0.6904 0.0260 0.2296 1
Na Na50 1 0.6938 0.2145 0.7158 1
Na Na51 1 0.7427 0.7662 0.8063 1
Na Na52 1 0.7454 0.8096 0.4642 1
Na Na53 1 0.7635 0.2066 0.3187 1
Na Na54 1 0.7644 0.4892 0.8244 1
Na Na55 1 0.7759 0.0855 0.9938 1
Na Na56 1 0.7915 0.5528 0.3497 1
Na Na57 1 0.8114 0.7640 0.0497 1
Na Na58 1 0.8187 0.1555 0.5384 1
Na Na59 1 0.8254 0.3828 0.5593 1
Na Na60 1 0.8575 0.3320 0.1438 1
Na Na61 1 0.8637 0.9973 0.8077 1
Na Na62 1 0.8886 0.2301 0.8549 1
Na Na63 1 0.8957 0.9825 0.3957 1
Na Na64 1 0.8986 0.5291 0.0152 1
Na Na65 1 0.9179 0.9539 0.1100 1
Na Na66 1 0.9213 0.6717 0.6460 1
Na Na67 1 0.9985 0.9412 0.6006 1
O O68 1 0.0544 0.8530 0.4483 1
O O69 1 0.0819 0.8402 0.1262 1
O O70 1 0.1030 0.6013 0.6960 1
O O71 1 0.1094 0.5441 0.0276 1
O O72 1 0.1464 0.5997 0.3114 1
O O73 1 0.1533 0.2834 0.1383 1
O O74 1 0.1751 0.0323 0.6708 1
O O75 1 0.1952 0.2983 0.8385 1
O O76 1 0.2168 0.8213 0.8709 1
O O77 1 0.2392 0.3815 0.5507 1
O O78 1 0.2611 0.1392 0.4110 1
O O79 1 0.3632 0.8753 0.3121 1
O O80 1 0.3632 0.7188 0.5667 1
O O81 1 0.3705 0.0719 0.9681 1
O O82 1 0.4184 0.6820 0.0848 1
O O83 1 0.4236 0.4594 0.3185 1
O O84 1 0.4674 0.3590 0.0138 1
O O85 1 0.4892 0.1886 0.6596 1
O O86 1 0.5253 0.8000 0.8248 1
O O87 1 0.5618 0.1740 0.2508 1
O O88 1 0.5900 0.4936 0.7009 1
O O89 1 0.6276 0.6850 0.3885 1
O O90 1 0.6874 0.0759 0.8366 1
O O91 1 0.6934 0.2904 0.4687 1
O O92 1 0.7058 0.9148 0.0922 1
O O93 1 0.7263 0.9915 0.5027 1
O O94 1 0.7430 0.4643 0.2063 1
O O95 1 0.7748 0.6398 0.9304 1
O O96 1 0.8515 0.3572 0.9696 1
O O97 1 0.8780 0.5588 0.5153 1
O O98 1 0.9005 0.2473 0.6655 1
O O99 1 0.9167 0.8374 0.7320 1
O O100 1 0.9200 0.0899 0.2477 1
O O101 1 0.9828 0.0596 0.9409 1
] | 0.675 | 0.147 | 0.2486 | 0.1243 |
MP | Li5VF8 | data_[Li10V2F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8201]
_cell_length_b [8.5521]
_cell_length_c [5.9631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li5VF8]
_chemical_formula_sum '[Li10 V2 F16]'
_cell_volume [296.8067]
_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 8 0.2500 0.2500 0.2284 1
Li Li1 2 0.0000 0.5000 0.0000 1
V V2 2 0.0000 0.5000 0.5000 1
F F3 8 0.2267 0.5000 0.2599 1
F F4 4 0.0000 0.2646 0.5000 1
F F5 4 0.0000 0.2686 0.0000 1
] | 2.491 | 0.047 | 0.5047 | 0.0518 |
MP | LiH2IO | data_[Li2H4I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.6733]
_cell_length_b [4.3900]
_cell_length_c [6.3495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiH2IO]
_chemical_formula_sum '[Li2 H4 I2 O2]'
_cell_volume [158.1396]
_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 0.5000 0.5000 0.0000 1
H H1 4 0.1424 0.3236 0.7497 1
I I2 2 0.2493 0.0000 0.2492 1
O O3 2 0.2514 0.5000 0.7496 1
] | 4.041 | 0.001 | 0.6203 | 0.0024 |
MP | Ca2Al4Si4H10O21 | data_[Ca8Al16Si16H40O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
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 [21.7282]
_cell_length_b [8.8946]
_cell_length_c [9.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2Al4Si4H10O21]
_chemical_formula_sum '[Ca8 Al16 Si16 H40 O84]'
_cell_volume [1818.6529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1446 0.3009 0.4551 1
Al Al1 8 0.1163 0.0837 0.1010 1
Al Al2 8 0.2000 0.3172 0.7859 1
Si Si3 8 0.0674 0.1823 0.7901 1
Si Si4 8 0.2402 0.0099 0.9612 1
H H5 8 0.0067 0.1903 0.4698 1
H H6 8 0.0463 0.1113 0.3506 1
H H7 8 0.0500 0.4710 0.5953 1
H H8 8 0.0770 0.3903 0.0158 1
H H9 8 0.1821 0.2853 0.1720 1
O O10 8 0.0467 0.1930 0.4224 1
O O11 8 0.0698 0.0161 0.7177 1
O O12 8 0.0717 0.1727 0.9643 1
O O13 8 0.0736 0.4994 0.5131 1
O O14 8 0.1224 0.2883 0.7306 1
O O15 8 0.1468 0.2307 0.2101 1
O O16 8 0.1724 0.0345 0.5231 1
O O17 8 0.2080 0.4660 0.9094 1
O O18 8 0.2329 0.3624 0.6217 1
O O19 8 0.2354 0.1571 0.8595 1
O O20 4 0.0000 0.2615 0.7500 1
] | 4.986 | 0.012 | 0.6724 | 0.0176 |
MP | CuBi5PbS9 | data_[Cu4Bi20Pb4S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6889]
_cell_length_b [4.0392]
_cell_length_c [33.5703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuBi5PbS9]
_chemical_formula_sum '[Cu4 Bi20 Pb4 S36]'
_cell_volume [1584.9716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2212 0.2500 0.7380 1
Bi Bi1 4 0.0048 0.2500 0.8921 1
Bi Bi2 4 0.0198 0.2500 0.5563 1
Bi Bi3 4 0.0234 0.2500 0.2291 1
Bi Bi4 4 0.1496 0.7500 0.6547 1
Bi Bi5 4 0.1575 0.7500 0.9872 1
Pb Pb6 4 0.1832 0.7500 0.3346 1
S S7 4 0.0398 0.2500 0.7088 1
S S8 4 0.0504 0.2500 0.3820 1
S S9 4 0.0518 0.2500 0.0423 1
S S10 4 0.1061 0.7500 0.8511 1
S S11 4 0.1271 0.7500 0.5169 1
S S12 4 0.1291 0.7500 0.1873 1
S S13 4 0.2066 0.2500 0.9337 1
S S14 4 0.2128 0.2500 0.6030 1
S S15 4 0.2262 0.2500 0.2683 1
] | 0.602 | 0.004 | 0.2312 | 0.0073 |
MP | Ba3SrY8(CuO5)4 | data_[Ba3Sr1Y8Cu4O20]
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
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.2358]
_cell_length_b [5.6963]
_cell_length_c [12.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba3SrY8(CuO5)4]
_chemical_formula_sum '[Ba3 Sr1 Y8 Cu4 O20]'
_cell_volume [503.7027]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0698 0.0000 0.9050 1
Ba Ba1 1 0.5686 0.5000 0.5939 1
Ba Ba2 1 0.9309 0.5000 0.0951 1
Sr Sr3 1 0.4257 0.0000 0.4082 1
Y Y4 1 0.1058 0.5000 0.4258 1
Y Y5 1 0.1132 0.5000 0.7121 1
Y Y6 1 0.3878 0.5000 0.2143 1
Y Y7 1 0.3961 0.5000 0.9261 1
Y Y8 1 0.6032 0.0000 0.0746 1
Y Y9 1 0.6126 0.0000 0.7859 1
Y Y10 1 0.8861 0.0000 0.2882 1
Y Y11 1 0.8946 0.0000 0.5726 1
Cu Cu12 1 0.2210 0.0000 0.1629 1
Cu Cu13 1 0.2819 0.0000 0.6598 1
Cu Cu14 1 0.7181 0.5000 0.3397 1
Cu Cu15 1 0.7815 0.5000 0.8384 1
O O16 2 0.1501 0.2428 0.2748 1
O O17 2 0.1636 0.2426 0.5666 1
O O18 2 0.3368 0.2436 0.0679 1
O O19 2 0.3548 0.2457 0.7717 1
O O20 2 0.6434 0.2522 0.2296 1
O O21 2 0.6627 0.2561 0.9319 1
O O22 2 0.8384 0.2573 0.4321 1
O O23 2 0.8536 0.2534 0.7268 1
O O24 1 0.0829 0.5000 0.8998 1
O O25 1 0.4188 0.5000 0.4016 1
O O26 1 0.5781 0.0000 0.5929 1
O O27 1 0.9160 0.0000 0.1006 1
] | 0.272 | 0.045 | 0.1351 | 0.0501 |
MP | RbI3 | data_[Rb4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0198]
_cell_length_b [6.9946]
_cell_length_c [10.1156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbI3]
_chemical_formula_sum '[Rb4 I12]'
_cell_volume [779.7080]
_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 0.1720 0.7500 0.5269 1
I I1 4 0.0719 0.2500 0.7660 1
I I2 4 0.1291 0.7500 0.0494 1
I I3 4 0.1618 0.2500 0.3559 1
] | 1.627 | 0.0 | 0.4106 | 0.0 |
MP | GdF3 | data_[Gd4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6648]
_cell_length_b [5.6648]
_cell_length_c [5.6648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [GdF3]
_chemical_formula_sum '[Gd4 F12]'
_cell_volume [181.7861]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
F F2 4 0.0000 0.0000 0.5000 1
] | 2.862 | 0.0 | 0.5371 | 0.0 |
MP | Al2Zn2S5 | data_[Al4Zn4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5764]
_cell_length_b [6.1971]
_cell_length_c [9.9932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Al2Zn2S5]
_chemical_formula_sum '[Al4 Zn4 S10]'
_cell_volume [384.6502]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.1597 0.8780 0.4998 1
Al Al1 2 0.3718 0.8743 0.8968 1
Zn Zn2 2 0.0327 0.3805 0.8905 1
Zn Zn3 2 0.2373 0.3663 0.3064 1
S S4 2 0.0431 0.9950 0.9013 1
S S5 2 0.1631 0.5093 0.5029 1
S S6 2 0.2397 0.9914 0.3090 1
S S7 2 0.3778 0.5066 0.9060 1
S S8 2 0.4266 0.9986 0.6981 1
] | 3.56 | 0.013 | 0.5893 | 0.0188 |
MP | KFeNi(PO4)2 | data_[K4Fe4Ni4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1682]
_cell_length_b [14.6397]
_cell_length_c [9.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KFeNi(PO4)2]
_chemical_formula_sum '[K4 Fe4 Ni4 P8 O32]'
_cell_volume [682.5505]
_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 0.1874 0.1763 0.3132 1
Fe Fe1 4 0.2279 0.6288 0.8825 1
Ni Ni2 4 0.2430 0.0451 0.9611 1
P P3 4 0.2565 0.6716 0.5364 1
P P4 4 0.3080 0.0063 0.6786 1
O O5 4 0.0574 0.0474 0.7247 1
O O6 4 0.0834 0.5864 0.4679 1
O O7 4 0.1171 0.7447 0.9446 1
O O8 4 0.2247 0.5814 0.0876 1
O O9 4 0.2359 0.6890 0.6968 1
O O10 4 0.4122 0.0790 0.5859 1
O O11 4 0.4498 0.1648 0.9709 1
O O12 4 0.4928 0.0130 0.1707 1
] | 2.463 | 0.0 | 0.5021 | 0.0 |
MP | Fe4H14O13 | data_[Fe4H14O13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6477]
_cell_length_b [6.7124]
_cell_length_c [6.7516]
_cell_angle_alpha [110.8090]
_cell_angle_beta [109.8720]
_cell_angle_gamma [107.2840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe4H14O13]
_chemical_formula_sum '[Fe4 H14 O13]'
_cell_volume [233.0175]
_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
[
Fe Fe0 1 0.0000 0.0000 0.5000 1
Fe Fe1 1 0.0000 0.5000 0.0000 1
Fe Fe2 1 0.5000 0.0000 0.0000 1
Fe Fe3 1 0.5000 0.5000 0.5000 1
H H4 2 0.0523 0.2398 0.1915 1
H H5 2 0.1667 0.4291 0.7164 1
H H6 2 0.1978 0.1498 0.9561 1
H H7 2 0.2328 0.6907 0.5577 1
H H8 2 0.3188 0.9373 0.2613 1
H H9 2 0.4449 0.1842 0.6266 1
H H10 2 0.4556 0.6228 0.0625 1
O O11 2 0.0085 0.3182 0.6865 1
O O12 2 0.1791 0.3579 0.1846 1
O O13 2 0.1897 0.0098 0.8258 1
O O14 2 0.3130 0.1765 0.4928 1
O O15 2 0.3191 0.8004 0.1353 1
O O16 2 0.3707 0.6959 0.6841 1
O O17 1 0.5000 0.5000 0.0000 1
] | 1.809 | 0.121 | 0.4332 | 0.1073 |
MP | CsCoNiF6 | data_[Cs4Co4Ni4F24]
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
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3638]
_cell_length_b [7.4065]
_cell_length_c [10.3833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsCoNiF6]
_chemical_formula_sum '[Cs4 Co4 Ni4 F24]'
_cell_volume [566.3070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.3779 1
Co Co1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
F F3 16 0.1892 0.0493 0.8797 1
F F4 4 0.0000 0.2500 0.0685 1
F F5 4 0.0000 0.2500 0.6770 1
] | 1.498 | 0.0 | 0.3934 | 0.0 |
MP | Zn2AsO6 | data_[Zn16As8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [13.7353]
_cell_length_b [8.0126]
_cell_length_c [10.4859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2AsO6]
_chemical_formula_sum '[Zn16 As8 O48]'
_cell_volume [1106.3289]
_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
[
Zn Zn0 4 0.0502 0.6643 0.4037 1
Zn Zn1 4 0.2836 0.6670 0.4596 1
Zn Zn2 4 0.3695 0.2104 0.1068 1
Zn Zn3 4 0.4075 0.5404 0.8769 1
As As4 4 0.1565 0.5630 0.7253 1
As As5 4 0.3981 0.5709 0.2195 1
O O6 4 0.0561 0.0665 0.2227 1
O O7 4 0.0991 0.1881 0.5037 1
O O8 4 0.1194 0.0529 0.5622 1
O O9 4 0.1417 0.6663 0.5763 1
O O10 4 0.1538 0.7157 0.8432 1
O O11 4 0.2681 0.0421 0.2712 1
O O12 4 0.2719 0.0634 0.9959 1
O O13 4 0.3410 0.1167 0.7266 1
O O14 4 0.3611 0.7104 0.3219 1
O O15 4 0.3639 0.6473 0.0578 1
O O16 4 0.4467 0.1390 0.5222 1
O O17 4 0.4702 0.0533 0.2303 1
] | 0.247 | 0.421 | 0.1261 | 0.2637 |
MP | Mn(CO3)2 | data_[Mn2C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [5.2728]
_cell_length_b [7.3803]
_cell_length_c [6.8489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn(CO3)2]
_chemical_formula_sum '[Mn2 C4 O12]'
_cell_volume [243.4699]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
C C1 4 0.1181 0.7353 0.8609 1
O O2 4 0.1098 0.2497 0.1092 1
O O3 4 0.1871 0.5928 0.7867 1
O O4 4 0.2787 0.6239 0.4194 1
] | 1.281 | 0.101 | 0.3618 | 0.0936 |
MP | Na3As | data_[Na18As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [8.8417]
_cell_length_b [8.8417]
_cell_length_c [9.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Na3As]
_chemical_formula_sum '[Na18 As6]'
_cell_volume [613.2368]
_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
[
Na Na0 6 0.0000 0.3011 0.5809 1
Na Na1 6 0.0000 0.3610 0.9203 1
Na Na2 4 0.3333 0.6667 0.7283 1
Na Na3 2 0.0000 0.0000 0.2922 1
As As4 6 0.0000 0.3311 0.2508 1
] | 0.064 | 0.0 | 0.0457 | 0.0 |
MP | Rb3ZnH5 | data_[Rb12Zn4H20]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.9708]
_cell_length_b [7.9708]
_cell_length_c [11.6963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Rb3ZnH5]
_chemical_formula_sum '[Rb12 Zn4 H20]'
_cell_volume [743.1142]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1813 0.3187 0.5000 1
Rb Rb1 4 0.0000 0.0000 0.2500 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
H H3 16 0.1197 0.3803 0.1648 1
H H4 4 0.0000 0.0000 0.0000 1
] | 3.075 | 0.001 | 0.5541 | 0.0024 |
MP | Li2TiNiO4 | data_[Li2Ti1Ni1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1028]
_cell_length_b [2.9754]
_cell_length_c [5.1294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2TiNiO4]
_chemical_formula_sum '[Li2 Ti1 Ni1 O4]'
_cell_volume [73.7167]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Ti Ti2 1 0.5000 0.0000 0.5000 1
Ni Ni3 1 0.0000 0.5000 0.5000 1
O O4 2 0.2584 0.0000 0.7279 1
O O5 2 0.2733 0.5000 0.2701 1
] | 1.757 | 0.035 | 0.4269 | 0.0411 |
MP | ReH(CO)4 | data_[Re20H20C80O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
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 [P-1]
_cell_length_a [9.3677]
_cell_length_b [18.6184]
_cell_length_c [19.5419]
_cell_angle_alpha [77.1125]
_cell_angle_beta [88.1731]
_cell_angle_gamma [85.6378]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReH(CO)4]
_chemical_formula_sum '[Re20 H20 C80 O80]'
_cell_volume [3312.4789]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.0186 0.7749 0.3759 1
Re Re1 2 0.0247 0.3633 0.8355 1
Re Re2 2 0.0484 0.6037 0.3449 1
Re Re3 2 0.0543 0.1716 0.8968 1
Re Re4 2 0.1344 0.8796 0.2250 1
Re Re5 2 0.4192 0.8902 0.6522 1
Re Re6 2 0.4214 0.6088 0.7702 1
Re Re7 2 0.4633 0.3216 0.1003 1
Re Re8 2 0.4673 0.8685 0.8337 1
Re Re9 2 0.4710 0.2778 0.3767 1
H H10 2 0.0026 0.6529 0.2535 1
H H11 2 0.0035 0.2634 0.8394 1
H H12 2 0.0273 0.1489 0.8106 1
H H13 2 0.0434 0.8033 0.2806 1
H H14 2 0.0826 0.7026 0.3293 1
H H15 2 0.4259 0.8483 0.7481 1
H H16 2 0.4499 0.6988 0.7120 1
H H17 2 0.4723 0.3300 0.1926 1
H H18 2 0.4747 0.7670 0.8398 1
H H19 2 0.4968 0.2048 0.3264 1
C C20 2 0.0021 0.1322 0.5934 1
C C21 2 0.0099 0.0394 0.7624 1
C C22 2 0.0248 0.4698 0.8182 1
C C23 2 0.0407 0.5001 0.3428 1
C C24 2 0.0461 0.2771 0.5320 1
C C25 2 0.0693 0.3614 0.9321 1
C C26 2 0.0919 0.0661 0.9286 1
C C27 2 0.0987 0.5747 0.4431 1
C C28 2 0.1221 0.1877 0.9847 1
C C29 2 0.1428 0.8240 0.0612 1
C C30 2 0.1606 0.3903 0.6281 1
C C31 2 0.1838 0.2133 0.6583 1
C C32 2 0.1854 0.6321 0.1405 1
C C33 2 0.2139 0.8666 0.6682 1
C C34 2 0.2160 0.9448 0.1440 1
C C35 2 0.2241 0.7582 0.4033 1
C C36 2 0.2334 0.3577 0.8086 1
C C37 2 0.2347 0.6696 0.7723 1
C C38 2 0.2556 0.1772 0.8584 1
C C39 2 0.2576 0.5993 0.3201 1
C C40 2 0.2596 0.8543 0.8558 1
C C41 2 0.2623 0.3033 0.1343 1
C C42 2 0.2630 0.9111 0.2870 1
C C43 2 0.2763 0.2739 0.3389 1
C C44 2 0.2767 0.7966 0.2144 1
C C45 2 0.3249 0.1207 0.1909 1
C C46 2 0.3296 0.7201 0.5897 1
C C47 2 0.3347 0.6647 0.9334 1
C C48 2 0.3473 0.5578 0.7039 1
C C49 2 0.3640 0.9929 0.6516 1
C C50 2 0.3650 0.5300 0.8474 1
C C51 2 0.3740 0.0890 0.3640 1
C C52 2 0.3869 0.4436 0.2329 1
C C53 2 0.3873 0.9128 0.5520 1
C C54 2 0.4008 0.4242 0.0637 1
C C55 2 0.4095 0.2210 0.4669 1
C C56 2 0.4098 0.3689 0.4057 1
C C57 2 0.4250 0.2976 0.0110 1
C C58 2 0.4303 0.9744 0.8110 1
C C59 2 0.4959 0.1245 0.0705 1
O O60 2 0.0117 0.0772 0.5740 1
O O61 2 0.0267 0.5335 0.8117 1
O O62 2 0.0380 0.4374 0.3443 1
O O63 2 0.0900 0.3070 0.4774 1
O O64 2 0.0910 0.9915 0.7551 1
O O65 2 0.0936 0.8565 0.6748 1
O O66 2 0.0954 0.3642 0.9892 1
O O67 2 0.1184 0.0024 0.9433 1
O O68 2 0.1294 0.7060 0.7718 1
O O69 2 0.1323 0.5560 0.5016 1
O O70 2 0.1402 0.8454 0.8692 1
O O71 2 0.1453 0.2953 0.1527 1
O O72 2 0.1603 0.1919 0.0397 1
O O73 2 0.1640 0.2697 0.3181 1
O O74 2 0.2055 0.1121 0.2052 1
O O75 2 0.2127 0.7194 0.5725 1
O O76 2 0.2190 0.6576 0.9551 1
O O77 2 0.2539 0.8181 0.0345 1
O O78 2 0.2543 0.0792 0.3756 1
O O79 2 0.2647 0.9855 0.0965 1
O O80 2 0.2742 0.4737 0.2329 1
O O81 2 0.2790 0.3871 0.6096 1
O O82 2 0.2988 0.2082 0.6793 1
O O83 2 0.3042 0.5270 0.6640 1
O O84 2 0.3056 0.6289 0.1253 1
O O85 2 0.3287 0.4825 0.8927 1
O O86 2 0.3317 0.0551 0.6481 1
O O87 2 0.3388 0.9313 0.3238 1
O O88 2 0.3435 0.7463 0.4185 1
O O89 2 0.3529 0.3576 0.7919 1
O O90 2 0.3575 0.4856 0.0448 1
O O91 2 0.3585 0.7483 0.2096 1
O O92 2 0.3673 0.9283 0.4917 1
O O93 2 0.3693 0.1884 0.5212 1
O O94 2 0.3718 0.4230 0.4234 1
O O95 2 0.3736 0.1805 0.8398 1
O O96 2 0.3798 0.5949 0.3098 1
O O97 2 0.4035 0.2860 0.9563 1
O O98 2 0.4074 0.0382 0.8012 1
O O99 2 0.4737 0.1159 0.0148 1
] | 2.909 | 0.276 | 0.5409 | 0.1968 |
MP | LiTe3 | data_[Li2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [6.2081]
_cell_length_b [6.2081]
_cell_length_c [6.2081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [LiTe3]
_chemical_formula_sum '[Li2 Te6]'
_cell_volume [239.2580]
_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 0.0000 1
Te Te1 6 0.0000 0.0000 0.5000 1
] | 0.224 | 0.0 | 0.1175 | 0.0 |
MP | LiMn2P3O11 | data_[Li4Mn8P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.8394]
_cell_length_b [8.5835]
_cell_length_c [8.6107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiMn2P3O11]
_chemical_formula_sum '[Li4 Mn8 P12 O44]'
_cell_volume [809.1209]
_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 0.2487 0.7656 0.2615 1
Mn Mn1 4 0.1206 0.2422 0.2932 1
Mn Mn2 4 0.1216 0.7581 0.7942 1
P P3 4 0.1126 0.4383 0.9671 1
P P4 4 0.1134 0.5629 0.4679 1
P P5 2 0.0000 0.0366 0.5000 1
P P6 2 0.0000 0.9628 0.0000 1
O O7 4 0.0670 0.3318 0.8151 1
O O8 4 0.0678 0.9427 0.6587 1
O O9 4 0.0685 0.0561 0.1591 1
O O10 4 0.0695 0.6688 0.3158 1
O O11 4 0.1017 0.1451 0.4832 1
O O12 4 0.1019 0.8545 0.9838 1
O O13 4 0.1838 0.3479 0.1318 1
O O14 4 0.1846 0.6530 0.6324 1
O O15 4 0.1862 0.5785 0.9481 1
O O16 4 0.1868 0.4200 0.4532 1
O O17 2 0.0000 0.4877 0.5000 1
O O18 2 0.0000 0.5148 0.0000 1
] | 1.012 | 0.041 | 0.317 | 0.0465 |
MP | Rb3YN6 | data_[Rb18Y6N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.6811]
_cell_length_b [11.6811]
_cell_length_c [13.8619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb3YN6]
_chemical_formula_sum '[Rb18 Y6 N36]'
_cell_volume [1638.0255]
_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
[
Rb Rb0 18 0.0000 0.3452 0.2500 1
Y Y1 6 0.0000 0.0000 0.0000 1
N N2 36 0.0263 0.1755 0.4097 1
] | 0.039 | 1.731 | 0.031 | 0.6112 |
MP | Ca3BiN | data_[Ca3Bi1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9197]
_cell_length_b [4.9197]
_cell_length_c [4.9197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3BiN]
_chemical_formula_sum '[Ca3 Bi1 N1]'
_cell_volume [119.0758]
_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
[
Ca Ca0 3 0.0000 0.5000 0.5000 1
Bi Bi1 1 0.0000 0.0000 0.0000 1
N N2 1 0.5000 0.5000 0.5000 1
] | 0.369 | 0.0 | 0.1672 | 0.0 |
MP | LiMn2F5 | data_[Li4Mn8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5041]
_cell_length_b [8.0051]
_cell_length_c [8.9565]
_cell_angle_alpha [106.3503]
_cell_angle_beta [91.0607]
_cell_angle_gamma [101.2728]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn2F5]
_chemical_formula_sum '[Li4 Mn8 F20]'
_cell_volume [437.4987]
_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 0.2139 0.7885 0.5540 1
Li Li1 2 0.3182 0.2152 0.1592 1
Mn Mn2 2 0.0335 0.1519 0.7866 1
Mn Mn3 2 0.1398 0.6133 0.8803 1
Mn Mn4 2 0.3252 0.3799 0.5672 1
Mn Mn5 2 0.4579 0.8137 0.2063 1
F F6 2 0.0311 0.2064 0.5636 1
F F7 2 0.0658 0.2134 0.0406 1
F F8 2 0.1335 0.6197 0.1306 1
F F9 2 0.1665 0.5987 0.6483 1
F F10 2 0.2565 0.9952 0.7325 1
F F11 2 0.2657 0.0053 0.2322 1
F F12 2 0.3089 0.3758 0.8161 1
F F13 2 0.3912 0.4023 0.3486 1
F F14 2 0.4454 0.7681 0.9644 1
F F15 2 0.4481 0.7816 0.4284 1
] | 3.326 | 0.044 | 0.5729 | 0.0492 |
MP | Li6NbV3(PO4)6 | data_[Li6Nb1V3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6971]
_cell_length_b [8.7063]
_cell_length_c [8.7080]
_cell_angle_alpha [61.9163]
_cell_angle_beta [61.8271]
_cell_angle_gamma [61.6904]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6NbV3(PO4)6]
_chemical_formula_sum '[Li6 Nb1 V3 P6 O24]'
_cell_volume [485.1546]
_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 0.1628 0.7049 0.3474 1
Li Li1 1 0.2551 0.6458 0.8467 1
Li Li2 1 0.3466 0.1645 0.7027 1
Li Li3 1 0.5256 0.5016 0.4954 1
Li Li4 1 0.7046 0.3473 0.1605 1
Li Li5 1 0.9712 1.0000 0.9915 1
Nb Nb6 1 0.1466 0.1490 0.1491 1
V V7 1 0.3541 0.3524 0.3516 1
V V8 1 0.6420 0.6463 0.6387 1
V V9 1 0.8582 0.8601 0.8530 1
P P10 1 0.0427 0.4670 0.7511 1
P P11 1 0.2513 0.9491 0.5582 1
P P12 1 0.4598 0.7491 0.0360 1
P P13 1 0.5586 0.2525 0.9443 1
P P14 1 0.7508 0.0412 0.4610 1
P P15 1 0.9454 0.5626 0.2521 1
O O16 1 0.0258 0.6156 0.8128 1
O O17 1 0.0761 0.2718 0.9044 1
O O18 1 0.0981 0.9192 0.7480 1
O O19 1 0.1011 0.5360 0.3074 1
O O20 1 0.1895 0.9937 0.3958 1
O O21 1 0.2241 0.4486 0.5857 1
O O22 1 0.2682 0.9063 0.0758 1
O O23 1 0.3080 0.1017 0.5333 1
O O24 1 0.3921 0.1909 0.9956 1
O O25 1 0.4043 0.7571 0.5705 1
O O26 1 0.4485 0.5873 0.2205 1
O O27 1 0.4688 0.7039 0.8792 1
O O28 1 0.5382 0.3031 0.1002 1
O O29 1 0.5462 0.4198 0.7664 1
O O30 1 0.5894 0.2285 0.4483 1
O O31 1 0.6216 0.8056 0.9859 1
O O32 1 0.7006 0.8827 0.4883 1
O O33 1 0.7427 0.0950 0.9140 1
O O34 1 0.7596 0.5694 0.4104 1
O O35 1 0.8227 0.9991 0.6097 1
O O36 1 0.8707 0.5053 0.7160 1
O O37 1 0.9034 0.0781 0.2637 1
O O38 1 0.9333 0.7414 0.0859 1
O O39 1 0.9919 0.3953 0.1938 1
] | 0.181 | 0.068 | 0.1005 | 0.069 |
MP | SrP | data_[Sr6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.1004]
_cell_length_b [8.1004]
_cell_length_c [6.0505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [SrP]
_chemical_formula_sum '[Sr6 P6]'
_cell_volume [343.8227]
_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
[
Sr Sr0 3 0.0000 0.3057 0.0000 1
Sr Sr1 3 0.0000 0.6409 0.5000 1
P P2 4 0.3333 0.6667 0.1919 1
P P3 2 0.0000 0.0000 0.3131 1
] | 0.459 | 0.0 | 0.1938 | 0.0 |
MP | Li4Co3(OF3)2 | data_[Li4Co3O2F6]
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 [5.2245]
_cell_length_b [5.2638]
_cell_length_c [5.9433]
_cell_angle_alpha [72.1665]
_cell_angle_beta [89.0216]
_cell_angle_gamma [80.0587]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Co3(OF3)2]
_chemical_formula_sum '[Li4 Co3 O2 F6]'
_cell_volume [153.1438]
_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 0.2330 0.0011 0.8610 1
Li Li1 2 0.2624 0.0202 0.3732 1
Co Co2 2 0.4965 0.4945 0.7338 1
Co Co3 1 0.0000 0.5000 0.5000 1
O O4 2 0.3522 0.2716 0.5571 1
F F5 2 0.1312 0.7669 0.6710 1
F F6 2 0.1382 0.7913 0.1914 1
F F7 2 0.4149 0.2507 0.0683 1
] | 2.593 | 0.083 | 0.514 | 0.0805 |
MP | Pr6Cd(GeS7)2 | data_[Pr6Cd1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.3330]
_cell_length_b [10.3330]
_cell_length_c [5.8429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Pr6Cd(GeS7)2]
_chemical_formula_sum '[Pr6 Cd1 Ge2 S14]'
_cell_volume [540.2648]
_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
[
Pr Pr0 3 0.1277 0.3578 0.7548 1
Pr Pr1 3 0.3581 0.2303 0.2498 1
Cd Cd2 1 0.0000 0.0000 0.5142 1
Ge Ge3 1 0.3333 0.6667 0.1699 1
Ge Ge4 1 0.6667 0.3333 0.6644 1
S S5 3 0.0945 0.2573 0.2821 1
S S6 3 0.1065 0.5863 0.0143 1
S S7 3 0.2552 0.1637 0.7687 1
S S8 3 0.5202 0.1065 0.5108 1
S S9 1 0.3333 0.6667 0.5458 1
S S10 1 0.6667 0.3333 0.0413 1
] | 2.031 | 0.0 | 0.4586 | 0.0 |
MP | NiGe7N10 | data_[Ni2Ge14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.9180]
_cell_length_b [7.4215]
_cell_length_c [10.2323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NiGe7N10]
_chemical_formula_sum '[Ni2 Ge14 N20]'
_cell_volume [513.9645]
_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
[
Ni Ni0 2 0.9514 0.1211 0.1785 1
Ge Ge1 2 0.1203 0.3950 0.0735 1
Ge Ge2 2 0.3057 0.3709 0.3814 1
Ge Ge3 2 0.3372 0.0158 0.0242 1
Ge Ge4 2 0.4915 0.3637 0.6848 1
Ge Ge5 2 0.5478 0.0183 0.3213 1
Ge Ge6 2 0.6553 0.3539 0.9891 1
Ge Ge7 2 0.8466 0.3816 0.3177 1
N N8 2 0.0790 0.4255 0.4428 1
N N9 2 0.1260 0.1485 0.0513 1
N N10 2 0.2953 0.4862 0.2213 1
N N11 2 0.3213 0.1269 0.3683 1
N N12 2 0.4481 0.1216 0.6727 1
N N13 2 0.5094 0.4497 0.5178 1
N N14 2 0.5446 0.1345 0.9674 1
N N15 2 0.7099 0.4059 0.8218 1
N N16 2 0.7739 0.1418 0.3037 1
N N17 2 0.8790 0.3627 0.1319 1
] | 0.582 | 0.215 | 0.2263 | 0.1645 |
MP | VHO3 | data_[V6H6O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1900]
_cell_length_b [8.1853]
_cell_length_c [8.6276]
_cell_angle_alpha [89.6531]
_cell_angle_beta [87.9492]
_cell_angle_gamma [82.2297]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VHO3]
_chemical_formula_sum '[V6 H6 O18]'
_cell_volume [362.9160]
_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
[
V V0 1 0.0832 0.0613 0.7584 1
V V1 1 0.4437 0.8198 0.4546 1
V V2 1 0.4486 0.8240 0.0649 1
V V3 1 0.5513 0.1807 0.9444 1
V V4 1 0.5853 0.1710 0.5602 1
V V5 1 0.9153 0.9371 0.2446 1
H H6 1 0.0194 0.2821 0.2584 1
H H7 1 0.0971 0.4715 0.7278 1
H H8 1 0.1627 0.4144 0.1626 1
H H9 1 0.3683 0.6175 0.6491 1
H H10 1 0.8483 0.4655 0.2174 1
H H11 1 0.9999 0.6641 0.7430 1
O O12 1 0.0197 0.4094 0.2465 1
O O13 1 0.0679 0.1016 0.2425 1
O O14 1 0.1212 0.7854 0.1191 1
O O15 1 0.1322 0.8082 0.4090 1
O O16 1 0.1529 0.5799 0.7410 1
O O17 1 0.3304 0.0047 0.9197 1
O O18 1 0.3464 0.0014 0.6001 1
O O19 1 0.4206 0.3266 0.0658 1
O O20 1 0.4327 0.2487 0.7532 1
O O21 1 0.4850 0.3120 0.4353 1
O O22 1 0.5277 0.6606 0.5825 1
O O23 1 0.5844 0.6806 0.9500 1
O O24 1 0.5879 0.7526 0.2591 1
O O25 1 0.6742 0.9975 0.0943 1
O O26 1 0.6904 0.9832 0.4197 1
O O27 1 0.8819 0.2065 0.9026 1
O O28 1 0.9082 0.2001 0.6067 1
O O29 1 0.9179 0.9060 0.7596 1
] | 2.108 | 0.049 | 0.4668 | 0.0535 |
MP | Mn2Te3O8 | data_[Mn8Te12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1055]
_cell_length_b [5.5078]
_cell_length_c [12.0551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2Te3O8]
_chemical_formula_sum '[Mn8 Te12 O32]'
_cell_volume [862.0791]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.2298 0.1957 0.8512 1
Te Te1 8 0.1391 0.1843 0.5579 1
Te Te2 4 0.0000 0.1353 0.2500 1
O O3 8 0.0758 0.0760 0.8544 1
O O4 8 0.1168 0.1148 0.1423 1
O O5 8 0.1963 0.3584 0.6878 1
O O6 8 0.2374 0.4860 0.4718 1
] | 2.185 | 0.0 | 0.4749 | 0.0 |
MP | La11(MnC6)3 | data_[La66Mn18C108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.2272]
_cell_length_b [15.2272]
_cell_length_c [15.9969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La11(MnC6)3]
_chemical_formula_sum '[La66 Mn18 C108]'
_cell_volume [3212.2268]
_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
[
La La0 18 0.0853 0.2428 0.4193 1
La La1 18 0.0885 0.5147 0.7470 1
La La2 18 0.0904 0.2418 0.7510 1
La La3 6 0.0000 0.0000 0.1367 1
La La4 6 0.0000 0.0000 0.3606 1
Mn Mn5 18 0.0039 0.3288 0.2495 1
C C6 18 0.0451 0.2476 0.5848 1
C C7 18 0.0478 0.2384 0.2491 1
C C8 18 0.0495 0.2526 0.9159 1
C C9 18 0.0663 0.1602 0.2488 1
C C10 18 0.0845 0.1871 0.9156 1
C C11 18 0.0866 0.1878 0.5852 1
] | 0.534 | 0.0 | 0.2141 | 0.0 |
MP | Cd5H18C8N20(Cl2O)2 | data_[Cd10H36C16N40Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2782]
_cell_length_b [10.4205]
_cell_length_c [14.3617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd5H18C8N20(Cl2O)2]
_chemical_formula_sum '[Cd10 H36 C16 N40 Cl8 O4]'
_cell_volume [1383.9034]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0267 0.5429 0.1202 1
Cd Cd1 4 0.3126 0.1764 0.4862 1
Cd Cd2 2 0.5000 0.0000 0.0000 1
H H3 4 0.0070 0.2447 0.7083 1
H H4 4 0.0303 0.2030 0.5406 1
H H5 4 0.0499 0.6382 0.5922 1
H H6 4 0.1494 0.1644 0.2441 1
H H7 4 0.1681 0.5325 0.5490 1
H H8 4 0.2239 0.7040 0.2640 1
H H9 4 0.3040 0.7039 0.3729 1
H H10 4 0.3411 0.0497 0.6674 1
H H11 4 0.4961 0.5303 0.8733 1
C C12 4 0.1502 0.1588 0.8020 1
C C13 4 0.2180 0.5338 0.3307 1
C C14 4 0.2471 0.7120 0.5676 1
C C15 4 0.3635 0.6137 0.0937 1
N N16 4 0.0786 0.2329 0.2638 1
N N17 4 0.1325 0.0369 0.7675 1
N N18 4 0.1356 0.6258 0.5537 1
N N19 4 0.2231 0.6659 0.3292 1
N N20 4 0.2305 0.6663 0.1011 1
N N21 4 0.2387 0.1634 0.8794 1
N N22 4 0.2863 0.0387 0.8971 1
N N23 4 0.3811 0.6908 0.5432 1
N N24 4 0.3946 0.0154 0.6132 1
N N25 4 0.4559 0.6944 0.0601 1
Cl Cl26 4 0.2414 0.5215 0.8614 1
Cl Cl27 4 0.3618 0.1522 0.1210 1
O O28 4 0.0815 0.1258 0.5234 1
] | 2.851 | 0.198 | 0.5362 | 0.1549 |
MP | Ba5P3O12F | data_[Ba10P6O24F2]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.3653]
_cell_length_b [10.3653]
_cell_length_c [7.7926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba5P3O12F]
_chemical_formula_sum '[Ba10 P6 O24 F2]'
_cell_volume [725.0640]
_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 6 0.0127 0.2552 0.2500 1
Ba Ba1 4 0.3333 0.6667 0.5007 1
P P2 6 0.0307 0.3988 0.7500 1
O O3 12 0.0797 0.3463 0.5872 1
O O4 6 0.1138 0.5728 0.7500 1
O O5 6 0.1415 0.6665 0.2500 1
F F6 2 0.0000 0.0000 0.2500 1
] | 5.074 | 0.0 | 0.6768 | 0.0 |
MP | Li3Mo2P3O14 | data_[Li24Mo16P24O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
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 [15.3640]
_cell_length_b [8.2192]
_cell_length_c [18.2478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Mo2P3O14]
_chemical_formula_sum '[Li24 Mo16 P24 O112]'
_cell_volume [2245.3961]
_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 0.1164 0.7307 0.7868 1
Li Li1 4 0.1661 0.1716 0.6462 1
Li Li2 4 0.2380 0.1311 0.9197 1
Li Li3 4 0.2716 0.0682 0.7679 1
Li Li4 4 0.3709 0.5251 0.1583 1
Li Li5 4 0.4321 0.5550 0.3568 1
Mo Mo6 4 0.0228 0.5466 0.6503 1
Mo Mo7 4 0.1552 0.5168 0.9569 1
Mo Mo8 4 0.3250 0.0124 0.0827 1
Mo Mo9 4 0.4225 0.5142 0.8552 1
P P10 4 0.1093 0.1528 0.0189 1
P P11 4 0.1148 0.1894 0.2942 1
P P12 4 0.2025 0.7014 0.1283 1
P P13 4 0.2936 0.6963 0.4124 1
P P14 4 0.3774 0.1394 0.5125 1
P P15 4 0.4674 0.2290 0.7501 1
O O16 4 0.0206 0.2383 0.7950 1
O O17 4 0.0261 0.1361 0.9545 1
O O18 4 0.0469 0.5494 0.9121 1
O O19 4 0.0621 0.5820 0.3398 1
O O20 4 0.0927 0.1103 0.0979 1
O O21 4 0.0980 0.0170 0.2574 1
O O22 4 0.1341 0.7214 0.6680 1
O O23 4 0.1344 0.1629 0.5300 1
O O24 4 0.1603 0.6724 0.0443 1
O O25 4 0.1648 0.1981 0.7522 1
O O26 4 0.1688 0.1684 0.3778 1
O O27 4 0.1865 0.0503 0.0030 1
O O28 4 0.2098 0.6917 0.8924 1
O O29 4 0.2434 0.5452 0.1677 1
O O30 4 0.2811 0.5422 0.3634 1
O O31 4 0.2820 0.6744 0.6327 1
O O32 4 0.2920 0.1662 0.1364 1
O O33 4 0.2928 0.0344 0.5011 1
O O34 4 0.3193 0.6543 0.4964 1
O O35 4 0.3279 0.0726 0.3038 1
O O36 4 0.3485 0.1772 0.0021 1
O O37 4 0.3779 0.7195 0.8947 1
O O38 4 0.4043 0.0935 0.7649 1
O O39 4 0.4312 0.1103 0.4516 1
O O40 4 0.4363 0.1041 0.5912 1
O O41 4 0.4403 0.0013 0.1192 1
O O42 4 0.4467 0.6696 0.7734 1
O O43 4 0.4956 0.6545 0.1820 1
] | 1.283 | 0.09 | 0.3621 | 0.0857 |
MP | Na5Mn2P2(CO7)2 | data_[Na5Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.2031]
_cell_length_b [6.8452]
_cell_length_c [9.0172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na5Mn2P2(CO7)2]
_chemical_formula_sum '[Na5 Mn2 P2 C2 O14]'
_cell_volume [321.1554]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2429 0.2438 0.7498 1
Na Na1 2 0.7529 0.2567 0.2538 1
Na Na2 1 0.2383 0.5000 0.0786 1
Mn Mn3 1 0.2186 0.0000 0.3537 1
Mn Mn4 1 0.7771 0.5000 0.6383 1
P P5 1 0.2985 0.5000 0.4128 1
P P6 1 0.7076 0.0000 0.5785 1
C C7 1 0.2730 0.0000 0.0770 1
C C8 1 0.7320 0.5000 0.9366 1
O O9 2 0.2132 0.3175 0.3204 1
O O10 2 0.7726 0.1854 0.6663 1
O O11 1 0.0546 0.0000 0.1530 1
O O12 1 0.1806 0.5000 0.5700 1
O O13 1 0.2771 0.0000 0.9385 1
O O14 1 0.4055 0.0000 0.5436 1
O O15 1 0.4746 0.0000 0.1649 1
O O16 1 0.5262 0.5000 0.8537 1
O O17 1 0.5974 0.5000 0.4254 1
O O18 1 0.7136 0.5000 0.0798 1
O O19 1 0.8443 0.0000 0.4241 1
O O20 1 0.9566 0.5000 0.8734 1
] | 0.154 | 0.004 | 0.0892 | 0.0073 |
MP | NaNdNb4O12 | data_[Na2Nd2Nb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.6206]
_cell_length_b [5.6206]
_cell_length_c [16.0430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NaNdNb4O12]
_chemical_formula_sum '[Na2 Nd2 Nb8 O24]'
_cell_volume [506.8203]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Nd Nd1 2 0.0000 0.0000 0.5000 1
Nb Nb2 8 0.0000 0.5000 0.1290 1
O O3 16 0.2418 0.2418 0.3860 1
O O4 4 0.0000 0.5000 0.0000 1
O O5 4 0.0000 0.5000 0.2500 1
] | 1.34 | 0.053 | 0.3707 | 0.0569 |
MP | LiNbO3 | data_[Li10Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2500]
_cell_length_b [5.5834]
_cell_length_c [21.7267]
_cell_angle_alpha [94.7691]
_cell_angle_beta [90.0166]
_cell_angle_gamma [117.9780]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiNbO3]
_chemical_formula_sum '[Li10 Nb10 O30]'
_cell_volume [559.9274]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0070 0.0139 0.1439 1
Li Li1 1 0.0078 0.0153 0.8580 1
Li Li2 1 0.2078 0.4147 0.4577 1
Li Li3 1 0.3072 0.6151 0.7578 1
Li Li4 1 0.3084 0.6181 0.0456 1
Li Li5 1 0.5072 0.0155 0.3579 1
Li Li6 1 0.6080 0.2149 0.6579 1
Li Li7 1 0.7051 0.4092 0.9581 1
Li Li8 1 0.8073 0.6145 0.2587 1
Li Li9 1 0.9069 0.8148 0.5579 1
Nb Nb10 1 0.0184 0.0288 0.0032 1
Nb Nb11 1 0.1227 0.2438 0.3023 1
Nb Nb12 1 0.2230 0.4471 0.6031 1
Nb Nb13 1 0.3204 0.6411 0.9022 1
Nb Nb14 1 0.4186 0.8332 0.2036 1
Nb Nb15 1 0.5239 0.0469 0.5030 1
Nb Nb16 1 0.6218 0.2449 0.8028 1
Nb Nb17 1 0.7063 0.4203 0.1049 1
Nb Nb18 1 0.8220 0.6456 0.4029 1
Nb Nb19 1 0.9239 0.8467 0.7030 1
O O20 1 0.0246 0.4117 0.8252 1
O O21 1 0.0255 0.2932 0.9497 1
O O22 1 0.0866 0.5644 0.6748 1
O O23 1 0.0876 0.8125 0.9245 1
O O24 1 0.1702 0.0927 0.6475 1
O O25 1 0.1780 0.9642 0.7747 1
O O26 1 0.2227 0.6930 0.5475 1
O O27 1 0.2244 0.8136 0.4256 1
O O28 1 0.2884 0.9656 0.2746 1
O O29 1 0.2887 0.2142 0.5257 1
O O30 1 0.3753 0.5007 0.2495 1
O O31 1 0.3770 0.3634 0.3742 1
O O32 1 0.4230 0.2338 0.0250 1
O O33 1 0.4231 0.0949 0.1490 1
O O34 1 0.4858 0.3626 0.8742 1
O O35 1 0.5077 0.6296 0.1256 1
O O36 1 0.5699 0.8917 0.8475 1
O O37 1 0.5732 0.7573 0.9740 1
O O38 1 0.6227 0.4926 0.7474 1
O O39 1 0.6254 0.6141 0.6257 1
O O40 1 0.6866 0.7641 0.4746 1
O O41 1 0.6886 0.0141 0.7254 1
O O42 1 0.7699 0.2926 0.4474 1
O O43 1 0.7778 0.1644 0.5748 1
O O44 1 0.8231 0.8929 0.3475 1
O O45 1 0.8236 0.0091 0.2257 1
O O46 1 0.8887 0.4125 0.3253 1
O O47 1 0.9050 0.1787 0.0748 1
O O48 1 0.9642 0.6911 0.0489 1
O O49 1 0.9771 0.5862 0.1745 1
] | 2.962 | 0.01 | 0.5452 | 0.0152 |
MP | Ca2Si | data_[Ca8Si4]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6148]
_cell_length_b [4.8199]
_cell_length_c [9.0472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2Si]
_chemical_formula_sum '[Ca8 Si4]'
_cell_volume [332.0530]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0199 0.2500 0.8224 1
Ca Ca1 4 0.1538 0.2500 0.4259 1
Si Si2 4 0.2476 0.7500 0.6056 1
] | 0.292 | 0.001 | 0.142 | 0.0024 |
MP | Na3InH3(SO4)3 | data_[Na18In6H18S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [15.5707]
_cell_length_b [15.5707]
_cell_length_c [9.0052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na3InH3(SO4)3]
_chemical_formula_sum '[Na18 In6 H18 S18 O72]'
_cell_volume [1890.7791]
_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
[
Na Na0 6 0.0390 0.7981 0.0815 1
Na Na1 6 0.0931 0.6463 0.4077 1
Na Na2 6 0.1108 0.4204 0.2093 1
In In3 2 0.3333 0.6667 0.3059 1
In In4 2 0.3333 0.6667 0.8035 1
In In5 1 0.0000 0.0000 0.0000 1
In In6 1 0.0000 0.0000 0.5000 1
H H7 6 0.0243 0.7677 0.3830 1
H H8 6 0.0735 0.6463 0.7155 1
H H9 6 0.0900 0.4067 0.9010 1
S S10 6 0.0196 0.8452 0.7523 1
S S11 6 0.1652 0.6553 0.0676 1
S S12 6 0.1766 0.4973 0.5433 1
O O13 6 0.0346 0.1252 0.3558 1
O O14 6 0.0568 0.2464 0.1708 1
O O15 6 0.0652 0.9260 0.8756 1
O O16 6 0.0731 0.4558 0.5881 1
O O17 6 0.0966 0.5662 0.1516 1
O O18 6 0.0995 0.8367 0.6865 1
O O19 6 0.1221 0.7175 0.0285 1
O O20 6 0.1941 0.4279 0.4547 1
O O21 6 0.2005 0.6266 0.9321 1
O O22 6 0.2016 0.5876 0.4445 1
O O23 6 0.2446 0.5323 0.6749 1
O O24 6 0.2553 0.7203 0.1669 1
] | 3.073 | 0.447 | 0.5539 | 0.2746 |
MP | Co5SnO12 | data_[Co10Sn2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0435]
_cell_length_b [8.7433]
_cell_length_c [9.5317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Co5SnO12]
_chemical_formula_sum '[Co10 Sn2 O24]'
_cell_volume [420.3212]
_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
[
Co Co0 4 0.0000 0.1653 0.5000 1
Co Co1 4 0.0000 0.3334 0.0000 1
Co Co2 2 0.0000 0.5000 0.5000 1
Sn Sn3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1665 0.6659 0.4087 1
O O5 8 0.1801 0.1801 0.1043 1
O O6 4 0.1400 0.5000 0.1044 1
O O7 4 0.1658 0.0000 0.4048 1
] | 0.995 | 0.092 | 0.314 | 0.0871 |
MP | NaMn4(AsO4)3 | data_[Na4Mn16As12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4949]
_cell_length_b [13.2923]
_cell_length_c [6.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMn4(AsO4)3]
_chemical_formula_sum '[Na4 Mn16 As12 O48]'
_cell_volume [1037.9940]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.4879 0.2500 1
Mn Mn1 8 0.2184 0.3444 0.6344 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Mn Mn3 4 0.0000 0.2353 0.7500 1
As As4 8 0.2321 0.3898 0.1318 1
As As5 4 0.0000 0.2081 0.2500 1
O O6 8 0.0405 0.2824 0.4730 1
O O7 8 0.0955 0.1198 0.2204 1
O O8 8 0.1159 0.0923 0.7952 1
O O9 8 0.1583 0.4987 0.6072 1
O O10 8 0.1614 0.3295 0.8882 1
O O11 8 0.2230 0.3170 0.3284 1
] | 1.115 | 0.0 | 0.335 | 0.0 |
MP | Sb6Pb4S13 | data_[Sb12Pb8S26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9584]
_cell_length_b [17.0227]
_cell_length_c [17.9910]
_cell_angle_alpha [91.1055]
_cell_angle_beta [96.2837]
_cell_angle_gamma [96.5840]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sb6Pb4S13]
_chemical_formula_sum '[Sb12 Pb8 S26]'
_cell_volume [1196.4342]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 1 0.0548 0.7987 0.3054 1
Sb Sb1 1 0.0820 0.2918 0.8752 1
Sb Sb2 1 0.1576 0.2136 0.1081 1
Sb Sb3 1 0.2490 0.1510 0.3492 1
Sb Sb4 1 0.2497 0.4326 0.0530 1
Sb Sb5 1 0.3365 0.3621 0.2935 1
Sb Sb6 1 0.4107 0.2829 0.5277 1
Sb Sb7 1 0.6229 0.7549 0.5043 1
Sb Sb8 1 0.6229 0.0224 0.1876 1
Sb Sb9 1 0.6744 0.6681 0.6994 1
Sb Sb10 1 0.7956 0.9087 0.7026 1
Sb Sb11 1 0.8511 0.8240 0.8939 1
Pb Pb12 1 0.0727 0.4561 0.6842 1
Pb Pb13 1 0.2400 0.9684 0.5057 1
Pb Pb14 1 0.2568 0.6090 0.8973 1
Pb Pb15 1 0.4213 0.1217 0.7153 1
Pb Pb16 1 0.4390 0.7792 0.0970 1
Pb Pb17 1 0.5148 0.0744 0.9451 1
Pb Pb18 1 0.8912 0.5592 0.2151 1
Pb Pb19 1 0.9767 0.4938 0.4536 1
S S20 1 0.0185 0.8700 0.1680 1
S S21 1 0.0614 0.6942 0.4229 1
S S22 1 0.0749 0.0686 0.0771 1
S S23 1 0.1133 0.6025 0.6161 1
S S24 1 0.1584 0.0142 0.2903 1
S S25 1 0.2304 0.8438 0.6016 1
S S26 1 0.2746 0.7345 0.8001 1
S S27 1 0.3396 0.5694 0.1011 1
S S28 1 0.3829 0.9754 0.7853 1
S S29 1 0.4212 0.5029 0.3338 1
S S30 1 0.4330 0.8878 0.9753 1
S S31 1 0.4904 0.7118 0.2601 1
S S32 1 0.4967 0.4270 0.5610 1
S S33 1 0.5499 0.3141 0.7864 1
S S34 1 0.6227 0.2338 0.0090 1
S S35 1 0.6528 0.8726 0.4259 1
S S36 1 0.6651 0.5490 0.7762 1
S S37 1 0.6987 0.1706 0.2171 1
S S38 1 0.7149 0.4562 0.9634 1
S S39 1 0.7733 0.1123 0.4334 1
S S40 1 0.7954 0.3950 0.1898 1
S S41 1 0.8296 0.0290 0.6262 1
S S42 1 0.8423 0.7075 0.9729 1
S S43 1 0.8703 0.3356 0.4000 1
S S44 1 0.9402 0.2568 0.6173 1
S S45 1 0.9977 0.1460 0.8449 1
] | 0.934 | 0.02 | 0.3026 | 0.0264 |
MP | Ba3ZrTa4O15 | data_[Ba6Zr2Ta8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [12.8291]
_cell_length_b [12.8291]
_cell_length_c [4.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba3ZrTa4O15]
_chemical_formula_sum '[Ba6 Zr2 Ta8 O30]'
_cell_volume [668.3965]
_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 0.1692 0.3308 0.3851 1
Ba Ba1 2 0.0000 0.0000 0.3861 1
Zr Zr2 2 0.0000 0.5000 0.8673 1
Ta Ta3 8 0.0749 0.7871 0.8976 1
O O4 8 0.0106 0.3351 0.8676 1
O O5 8 0.0665 0.1378 0.8744 1
O O6 8 0.0803 0.7952 0.3731 1
O O7 4 0.2162 0.7162 0.8739 1
O O8 2 0.0000 0.5000 0.3667 1
] | 2.44 | 0.006 | 0.5 | 0.0101 |
MP | KBe2BO3F2 | data_[K3Be6B3O9F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [4.4557]
_cell_length_b [4.4557]
_cell_length_c [19.4512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [KBe2BO3F2]
_chemical_formula_sum '[K3 Be6 B3 O9 F6]'
_cell_volume [334.4397]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
Be Be1 6 0.0000 0.0000 0.1963 1
B B2 3 0.0000 0.0000 0.5000 1
O O3 9 0.0000 0.3094 0.5000 1
F F4 6 0.0000 0.0000 0.2757 1
] | 6.052 | 0.0 | 0.7213 | 0.0 |
MP | Mn4Be3Si3SeO12 | data_[Mn8Be6Si6Se2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.4449]
_cell_length_b [8.4449]
_cell_length_c [8.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Mn4Be3Si3SeO12]
_chemical_formula_sum '[Mn8 Be6 Si6 Se2 O24]'
_cell_volume [602.2621]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1780 0.1780 0.1780 1
Be Be1 6 0.0000 0.2500 0.5000 1
Si Si2 6 0.0000 0.5000 0.2500 1
Se Se3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0781 0.3572 0.6428 1
] | 3.187 | 0.0 | 0.5626 | 0.0 |
MP | RbHSeO4 | data_[Rb4H4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6616]
_cell_length_b [7.6974]
_cell_length_c [13.2131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbHSeO4]
_chemical_formula_sum '[Rb4 H4 Se4 O16]'
_cell_volume [474.1111]
_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 0.1839 0.9488 0.6221 1
H H1 4 0.2191 0.1737 0.3878 1
Se Se2 4 0.2300 0.5415 0.1261 1
O O3 4 0.0139 0.3257 0.6691 1
O O4 4 0.0294 0.1831 0.4281 1
O O5 4 0.0800 0.4293 0.2182 1
O O6 4 0.1604 0.5811 0.5307 1
] | 3.624 | 0.0 | 0.5936 | 0.0 |
MP | CaNb2Ga2(CuO4)3 | data_[Ca2Nb4Ga4Cu6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [7.5629]
_cell_length_b [7.5629]
_cell_length_c [7.5629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [CaNb2Ga2(CuO4)3]
_chemical_formula_sum '[Ca2 Nb4 Ga4 Cu6 O24]'
_cell_volume [432.5831]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.2500 0.2500 0.7500 1
Ga Ga2 4 0.2500 0.2500 0.2500 1
Cu Cu3 6 0.0000 0.0000 0.5000 1
O O4 24 0.0009 0.1750 0.3039 1
] | 0.393 | 0.087 | 0.1745 | 0.0835 |
MP | TaSe2 | data_[Ta13Se26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1801]
_cell_length_b [9.8053]
_cell_length_c [11.5015]
_cell_angle_alpha [72.2784]
_cell_angle_beta [74.4143]
_cell_angle_gamma [83.4017]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaSe2]
_chemical_formula_sum '[Ta13 Se26]'
_cell_volume [949.2843]
_cell_formula_units_Z [13]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0688 0.2140 0.7170 1
Ta Ta1 2 0.1516 0.4875 0.3603 1
Ta Ta2 2 0.2146 0.7167 0.0692 1
Ta Ta3 2 0.2828 0.9301 0.7858 1
Ta Ta4 2 0.3591 0.1513 0.4872 1
Ta Ta5 2 0.4881 0.3606 0.1517 1
Ta Ta6 1 0.0000 0.0000 0.0000 1
Se Se7 2 0.0027 0.9494 0.7846 1
Se Se8 2 0.0696 0.2748 0.9180 1
Se Se9 2 0.0904 0.2014 0.4787 1
Se Se10 2 0.1320 0.4922 0.6007 1
Se Se11 2 0.1854 0.4273 0.1600 1
Se Se12 2 0.2190 0.7474 0.2899 1
Se Se13 2 0.2327 0.6517 0.8582 1
Se Se14 2 0.2945 0.9772 0.9907 1
Se Se15 2 0.3322 0.8843 0.5581 1
Se Se16 2 0.3661 0.1990 0.6893 1
Se Se17 2 0.4109 0.1088 0.2528 1
Se Se18 2 0.4375 0.4204 0.3696 1
Se Se19 2 0.4907 0.3485 0.9357 1
] | 0.273 | 0.008 | 0.1354 | 0.0128 |
MP | Co(IO3)2 | data_[Co4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3715]
_cell_length_b [5.6594]
_cell_length_c [17.7463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Co(IO3)2]
_chemical_formula_sum '[Co4 I8 O24]'
_cell_volume [539.4829]
_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 0.2234 0.3281 0.8998 1
I I1 4 0.0234 0.6397 0.0751 1
I I2 4 0.2430 0.7807 0.7059 1
O O3 4 0.0205 0.4883 0.7956 1
O O4 4 0.0290 0.0217 0.1579 1
O O5 4 0.0809 0.8821 0.4797 1
O O6 4 0.1024 0.0015 0.3364 1
O O7 4 0.1069 0.6308 0.6221 1
O O8 4 0.2462 0.3341 0.4509 1
] | 2.162 | 0.036 | 0.4725 | 0.042 |
MP | RbHo(MoO4)2 | data_[Rb4Ho4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
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 [10.7814]
_cell_length_b [10.4690]
_cell_length_c [7.7482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbHo(MoO4)2]
_chemical_formula_sum '[Rb4 Ho4 Mo8 O32]'
_cell_volume [660.2512]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1989 0.7500 1
Ho Ho1 4 0.0000 0.2290 0.2500 1
Mo Mo2 8 0.1963 0.4997 0.7374 1
O O3 8 0.0236 0.3907 0.4692 1
O O4 8 0.1271 0.0804 0.1923 1
O O5 8 0.1902 0.4246 0.9388 1
O O6 8 0.2249 0.1579 0.6236 1
] | 3.131 | 0.026 | 0.5584 | 0.0325 |
MP | LiVCoO4 | data_[Li4V4Co4O16]
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 [Imma]
_cell_length_a [5.8761]
_cell_length_b [5.9553]
_cell_length_c [8.3587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiVCoO4]
_chemical_formula_sum '[Li4 V4 Co4 O16]'
_cell_volume [292.5078]
_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 0.2500 0.2500 0.7500 1
V V1 4 0.0000 0.2500 0.1262 1
Co Co2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0134 0.2470 1
O O4 8 0.2494 0.2500 0.0029 1
] | 2.071 | 0.01 | 0.4629 | 0.0152 |
MP | KCaBr3 | data_[K2Ca2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.0996]
_cell_length_b [8.0835]
_cell_length_c [5.7163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KCaBr3]
_chemical_formula_sum '[K2 Ca2 Br6]'
_cell_volume [374.2632]
_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 0.4975 0.5000 0.9999 1
Ca Ca1 2 0.4948 0.0000 0.5169 1
Br Br2 4 0.2466 0.2489 0.5152 1
Br Br3 2 0.0079 0.5000 0.0162 1
] | 3.898 | 0.055 | 0.6114 | 0.0585 |
MP | Sr2MnSbO6 | data_[Sr4Mn2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.5284]
_cell_length_b [5.5284]
_cell_length_c [8.5004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2MnSbO6]
_chemical_formula_sum '[Sr4 Mn2 Sb2 O12]'
_cell_volume [259.7968]
_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 0.0000 0.5000 0.2500 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Sb Sb2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1964 0.2955 0.5000 1
O O4 4 0.0000 0.0000 0.2335 1
] | 0.879 | 0.0 | 0.292 | 0.0 |
MP | Sm3TaO7 | data_[Sm12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5972]
_cell_length_b [10.8391]
_cell_length_c [7.6778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3TaO7]
_chemical_formula_sum '[Sm12 Ta4 O28]'
_cell_volume [632.2474]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.2484 0.5219 0.4624 1
Sm Sm1 4 0.0121 0.7500 0.7942 1
Ta Ta2 4 0.0010 0.7500 0.2512 1
O O3 8 0.0341 0.6261 0.0505 1
O O4 8 0.0394 0.1142 0.5866 1
O O5 8 0.2447 0.1168 0.2310 1
O O6 4 0.2475 0.7500 0.3254 1
] | 3.578 | 0.002 | 0.5905 | 0.0042 |
MP | LiMnPO4 | data_[Li6Mn6P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [7.5890]
_cell_length_b [7.5890]
_cell_length_c [9.6997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li6 Mn6 P6 O24]'
_cell_volume [483.7914]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0446 0.2498 0.2598 1
Mn Mn1 6 0.0422 0.5809 0.4857 1
P P2 2 0.0000 0.0000 0.0055 1
P P3 2 0.3333 0.6667 0.1897 1
P P4 2 0.3333 0.6667 0.7751 1
O O5 6 0.0976 0.8761 0.4485 1
O O6 6 0.1228 0.4961 0.8244 1
O O7 6 0.1790 0.7288 0.1377 1
O O8 2 0.0000 0.0000 0.1650 1
O O9 2 0.3333 0.6667 0.3523 1
O O10 2 0.3333 0.6667 0.6113 1
] | 3.353 | 0.024 | 0.5748 | 0.0305 |
MP | Nb3Sb(PO4)6 | data_[Nb9Sb3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.9255]
_cell_length_b [8.9255]
_cell_length_c [22.6077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Nb3Sb(PO4)6]
_chemical_formula_sum '[Nb9 Sb3 P18 O72]'
_cell_volume [1559.7409]
_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
[
Nb Nb0 3 0.0000 0.0000 0.3587 1
Nb Nb1 3 0.0000 0.0000 0.6427 1
Nb Nb2 3 0.0000 0.0000 0.8594 1
Sb Sb3 3 0.0000 0.0000 0.1402 1
P P4 9 0.0448 0.3766 0.9177 1
P P5 9 0.0546 0.6730 0.4161 1
O O6 9 0.0027 0.8238 0.6951 1
O O7 9 0.0273 0.1935 0.9104 1
O O8 9 0.0386 0.2274 0.1946 1
O O9 9 0.0407 0.8407 0.4084 1
O O10 9 0.1508 0.4743 0.2638 1
O O11 9 0.1522 0.6965 0.7490 1
O O12 9 0.1633 0.6934 0.4727 1
O O13 9 0.1638 0.4686 0.9718 1
] | 1.21 | 0.005 | 0.3507 | 0.0088 |
MP | Li4Mn3V5O16 | data_[Li4Mn3V5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8425]
_cell_length_b [5.8969]
_cell_length_c [9.5577]
_cell_angle_alpha [91.5868]
_cell_angle_beta [90.4985]
_cell_angle_gamma [117.7581]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3V5O16]
_chemical_formula_sum '[Li4 Mn3 V5 O16]'
_cell_volume [291.1969]
_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 0.0036 0.9933 0.5065 1
Li Li1 1 0.3392 0.6832 0.1040 1
Li Li2 1 0.6691 0.3326 0.6015 1
Li Li3 1 0.9991 0.0037 0.0069 1
Mn Mn4 1 0.1706 0.3373 0.7884 1
Mn Mn5 1 0.3422 0.1736 0.2859 1
Mn Mn6 1 0.8325 0.1679 0.2882 1
V V7 1 0.1723 0.8275 0.7834 1
V V8 1 0.3343 0.6543 0.5126 1
V V9 1 0.6578 0.8326 0.7884 1
V V10 1 0.6675 0.3481 0.0119 1
V V11 1 0.8367 0.6598 0.2844 1
O O12 1 0.0013 0.9961 0.1949 1
O O13 1 0.0043 0.9984 0.6945 1
O O14 1 0.0403 0.5180 0.6604 1
O O15 1 0.1584 0.7963 0.4091 1
O O16 1 0.1654 0.3156 0.4075 1
O O17 1 0.3190 0.6685 0.8957 1
O O18 1 0.3254 0.1699 0.9051 1
O O19 1 0.4672 0.9612 0.6578 1
O O20 1 0.4919 0.5358 0.6483 1
O O21 1 0.5258 0.0520 0.1577 1
O O22 1 0.5352 0.4999 0.1454 1
O O23 1 0.6657 0.7989 0.3997 1
O O24 1 0.6706 0.3366 0.3906 1
O O25 1 0.8047 0.1607 0.9104 1
O O26 1 0.8320 0.6722 0.8974 1
O O27 1 0.9676 0.5060 0.1556 1
] | 0.81 | 0.064 | 0.278 | 0.0659 |
MP | Rb2Cu3(P2O7)2 | data_[Rb4Cu6P8O28]
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
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 [7.8288]
_cell_length_b [10.7797]
_cell_length_c [7.9087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Cu3(P2O7)2]
_chemical_formula_sum '[Rb4 Cu6 P8 O28]'
_cell_volume [647.5279]
_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 0.2613 0.6895 0.9541 1
Cu Cu1 4 0.2710 0.1021 0.7692 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
P P3 4 0.1207 0.1602 0.3436 1
P P4 4 0.3821 0.0518 0.1642 1
O O5 4 0.0235 0.5917 0.2912 1
O O6 4 0.0832 0.1990 0.8377 1
O O7 4 0.1442 0.1012 0.5220 1
O O8 4 0.2421 0.5511 0.6159 1
O O9 4 0.3065 0.1524 0.2827 1
O O10 4 0.4168 0.1251 0.0101 1
O O11 4 0.4483 0.5066 0.2098 1
] | 0.607 | 0.0 | 0.2325 | 0.0 |
MP | Ca2Mn7Si10H12O35 | data_[Ca2Mn7Si10H12O35]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9966]
_cell_length_b [9.0339]
_cell_length_c [9.4184]
_cell_angle_alpha [86.3092]
_cell_angle_beta [83.3254]
_cell_angle_gamma [84.6164]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2Mn7Si10H12O35]
_chemical_formula_sum '[Ca2 Mn7 Si10 H12 O35]'
_cell_volume [755.8245]
_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
[
Ca Ca0 1 0.2889 0.1021 0.7389 1
Ca Ca1 1 0.7110 0.8983 0.2599 1
Mn Mn2 1 0.0324 0.6603 0.1628 1
Mn Mn3 1 0.3246 0.7744 0.9233 1
Mn Mn4 1 0.3518 0.4389 0.1092 1
Mn Mn5 1 0.6458 0.5601 0.8941 1
Mn Mn6 1 0.6731 0.2235 0.0780 1
Mn Mn7 1 0.9706 0.3359 0.8528 1
Mn Mn8 1 0.9997 0.9958 0.9993 1
Si Si9 1 0.0347 0.2806 0.1860 1
Si Si10 1 0.2500 0.7351 0.6028 1
Si Si11 1 0.3196 0.0796 0.1152 1
Si Si12 1 0.3452 0.4445 0.7565 1
Si Si13 1 0.3590 0.7727 0.2735 1
Si Si14 1 0.6422 0.2284 0.7265 1
Si Si15 1 0.6540 0.5563 0.2425 1
Si Si16 1 0.6799 0.9196 0.8844 1
Si Si17 1 0.7524 0.2681 0.3970 1
Si Si18 1 0.9658 0.7166 0.8095 1
H H19 1 0.0225 0.6179 0.4929 1
H H20 1 0.0315 0.9393 0.2743 1
H H21 1 0.2253 0.4646 0.3842 1
H H22 1 0.3148 0.0474 0.4274 1
H H23 1 0.3208 0.2210 0.4308 1
H H24 1 0.3961 0.4474 0.4110 1
H H25 1 0.6014 0.5502 0.5855 1
H H26 1 0.6751 0.7820 0.5694 1
H H27 1 0.6850 0.9544 0.5718 1
H H28 1 0.7659 0.5427 0.6258 1
H H29 1 0.9675 0.0651 0.7250 1
H H30 1 0.9806 0.4769 0.4098 1
O O31 1 0.0266 0.1087 0.7891 1
O O32 1 0.0440 0.5614 0.4056 1
O O33 1 0.0642 0.7581 0.9349 1
O O34 1 0.0693 0.7124 0.6502 1
O O35 1 0.1137 0.4319 0.1364 1
O O36 1 0.1658 0.1441 0.2160 1
O O37 1 0.1985 0.3552 0.7912 1
O O38 1 0.2597 0.7864 0.4309 1
O O39 1 0.2629 0.0058 0.9792 1
O O40 1 0.2818 0.6916 0.1561 1
O O41 1 0.3118 0.8484 0.7011 1
O O42 1 0.3179 0.1279 0.4915 1
O O43 1 0.3241 0.4083 0.3555 1
O O44 1 0.3402 0.5661 0.6157 1
O O45 1 0.3983 0.5302 0.8880 1
O O46 1 0.3991 0.9449 0.2208 1
O O47 1 0.4325 0.2091 0.0761 1
O O48 1 0.4776 0.3128 0.6978 1
O O49 1 0.5228 0.6873 0.3027 1
O O50 1 0.5666 0.7903 0.9234 1
O O51 1 0.6008 0.4674 0.1132 1
O O52 1 0.6035 0.0553 0.7770 1
O O53 1 0.6611 0.4371 0.3855 1
O O54 1 0.6664 0.5950 0.6448 1
O O55 1 0.6850 0.8735 0.5077 1
O O56 1 0.6902 0.1528 0.3012 1
O O57 1 0.7199 0.3096 0.8437 1
O O58 1 0.7355 0.9938 0.0205 1
O O59 1 0.7452 0.2203 0.5700 1
O O60 1 0.7991 0.6462 0.2011 1
O O61 1 0.8333 0.8535 0.7850 1
O O62 1 0.8859 0.5619 0.8406 1
O O63 1 0.9307 0.2975 0.3442 1
O O64 1 0.9324 0.2331 0.0659 1
O O65 1 0.9726 0.8924 0.2121 1
] | 2.729 | 0.01 | 0.5259 | 0.0152 |
MP | K2LiNb6(PO8)3 | data_[K2Li1Nb6P3O24]
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
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5313]
_cell_length_b [8.5420]
_cell_length_c [8.5451]
_cell_angle_alpha [104.0795]
_cell_angle_beta [104.1952]
_cell_angle_gamma [104.1742]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2LiNb6(PO8)3]
_chemical_formula_sum '[K2 Li1 Nb6 P3 O24]'
_cell_volume [554.0177]
_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
[
K K0 1 0.3046 0.5942 0.9113 1
K K1 1 0.6950 0.0892 0.4058 1
Li Li2 1 0.5791 0.5790 0.5770 1
Nb Nb3 1 0.0406 0.3576 0.1638 1
Nb Nb4 1 0.1606 0.0388 0.3570 1
Nb Nb5 1 0.3539 0.1598 0.0382 1
Nb Nb6 1 0.6555 0.9733 0.8497 1
Nb Nb7 1 0.8487 0.6529 0.9730 1
Nb Nb8 1 0.9714 0.8463 0.6526 1
P P9 1 0.2759 0.7245 0.4997 1
P P10 1 0.4997 0.2762 0.7238 1
P P11 1 0.7238 0.4998 0.2754 1
O O12 1 0.0015 0.8474 0.1534 1
O O13 1 0.0241 0.9712 0.4963 1
O O14 1 0.0630 0.2028 0.3096 1
O O15 1 0.1350 0.7121 0.5843 1
O O16 1 0.1537 0.0005 0.8472 1
O O17 1 0.2061 0.3141 0.0649 1
O O18 1 0.2344 0.5523 0.3584 1
O O19 1 0.2911 0.8680 0.4196 1
O O20 1 0.3144 0.0657 0.2065 1
O O21 1 0.3594 0.2348 0.5506 1
O O22 1 0.4190 0.2921 0.8671 1
O O23 1 0.4483 0.7511 0.6343 1
O O24 1 0.4982 0.0263 0.9729 1
O O25 1 0.5528 0.3571 0.2365 1
O O26 1 0.5831 0.1341 0.7090 1
O O27 1 0.6321 0.4507 0.7531 1
O O28 1 0.6829 0.7899 0.9269 1
O O29 1 0.7099 0.5824 0.1330 1
O O30 1 0.7539 0.6334 0.4491 1
O O31 1 0.7902 0.9278 0.6833 1
O O32 1 0.8473 0.1536 0.0024 1
O O33 1 0.8664 0.4176 0.2888 1
O O34 1 0.9294 0.6879 0.7935 1
O O35 1 0.9751 0.4998 0.0280 1
] | 2.295 | 0.0 | 0.486 | 0.0 |
MP | BaTmCo4O7 | data_[Ba4Tm4Co16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.4033]
_cell_length_b [10.9978]
_cell_length_c [10.2353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaTmCo4O7]
_chemical_formula_sum '[Ba4 Tm4 Co16 O28]'
_cell_volume [720.7596]
_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 0.4982 0.1663 0.5017 1
Tm Tm1 4 0.4995 0.1674 0.1278 1
Co Co2 4 0.0146 0.1700 0.3100 1
Co Co3 4 0.2407 0.4227 0.3102 1
Co Co4 4 0.2453 0.0906 0.8080 1
Co Co5 4 0.4972 0.4989 0.5510 1
O O6 4 0.0539 0.1623 0.5017 1
O O7 4 0.2228 0.1008 0.0012 1
O O8 4 0.2306 0.4444 0.5042 1
O O9 4 0.2552 0.2584 0.7478 1
O O10 4 0.2602 0.2572 0.2463 1
O O11 4 0.4851 0.0012 0.2482 1
O O12 4 0.4967 0.4988 0.7408 1
] | 0.119 | 0.015 | 0.0735 | 0.021 |
MP | SrCa3Zr16(PO4)24 | data_[Sr3Ca9Zr48P72O288]
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
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [17.8655]
_cell_length_b [17.8655]
_cell_length_c [23.1239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SrCa3Zr16(PO4)24]
_chemical_formula_sum '[Sr3 Ca9 Zr48 P72 O288]'
_cell_volume [6391.7871]
_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 -0.0000 0.0000 1
Ca Ca1 9 0.0000 0.5000 0.0000 1
Zr Zr2 18 0.0000 0.5000 0.6413 1
Zr Zr3 18 0.0005 0.5004 0.1486 1
Zr Zr4 6 0.0000 0.0000 0.1498 1
Zr Zr5 6 0.0000 0.0000 0.3587 1
P P6 18 0.0040 0.6461 0.2523 1
P P7 18 0.0041 0.1464 0.2525 1
P P8 18 0.0206 0.1912 0.5857 1
P P9 18 0.0245 0.8366 0.0817 1
O O10 18 0.0004 0.5976 0.1959 1
O O11 18 0.0005 0.0980 0.1962 1
O O12 18 0.0049 0.9122 0.0871 1
O O13 18 0.0053 0.4136 0.0841 1
O O14 18 0.0209 0.1059 0.5923 1
O O15 18 0.0209 0.6059 0.5924 1
O O16 18 0.0215 0.6044 0.3047 1
O O17 18 0.0216 0.1046 0.3049 1
O O18 18 0.0608 0.2488 0.9256 1
O O19 18 0.0623 0.2505 0.6380 1
O O20 18 0.0690 0.2359 0.5292 1
O O21 18 0.0697 0.8323 0.1377 1
O O22 18 0.0750 0.8282 0.4174 1
O O23 18 0.0803 0.2420 0.2493 1
O O24 18 0.0816 0.8541 0.7409 1
O O25 18 0.0833 0.8554 0.0289 1
] | 4.177 | 0.005 | 0.6284 | 0.0088 |
MP | Si | data_[Si46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.1015]
_cell_length_b [10.1015]
_cell_length_c [10.1015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si46]'
_cell_volume [1030.7601]
_cell_formula_units_Z [46]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.0845 0.0845 0.6431 1
Si Si1 12 0.0000 0.2500 0.5000 1
Si Si2 8 0.1356 0.1356 0.8644 1
Si Si3 2 0.0000 0.0000 0.0000 1
] | 1.372 | 0.107 | 0.3755 | 0.0978 |
MP | Li2Ti4Ni(PO5)4 | data_[Li2Ti4Ni1P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4534]
_cell_length_b [7.3341]
_cell_length_c [7.4785]
_cell_angle_alpha [90.1721]
_cell_angle_beta [90.1215]
_cell_angle_gamma [90.7023]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Ti4Ni(PO5)4]
_chemical_formula_sum '[Li2 Ti4 Ni1 P4 O20]'
_cell_volume [353.9310]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.5000 1
Ti Ti2 2 0.2447 0.7854 0.3304 1
Ti Ti3 2 0.2612 0.7284 0.8400 1
Ni Ni4 1 0.5000 0.5000 0.5000 1
P P5 2 0.2461 0.1265 0.6243 1
P P6 2 0.2486 0.3755 0.1269 1
O O7 2 0.0545 0.2526 0.1365 1
O O8 2 0.0571 0.2545 0.6224 1
O O9 2 0.2320 0.8402 0.1095 1
O O10 2 0.2387 0.9990 0.7867 1
O O11 2 0.2461 0.4932 0.9573 1
O O12 2 0.2496 0.0172 0.4471 1
O O13 2 0.2565 0.5023 0.2991 1
O O14 2 0.2644 0.6467 0.6154 1
O O15 2 0.4419 0.2559 0.1292 1
O O16 2 0.4429 0.2522 0.6305 1
] | 2.938 | 0.01 | 0.5433 | 0.0152 |
MP | Rb2SnO2 | data_[Rb8Sn4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8871]
_cell_length_b [7.6420]
_cell_length_c [11.4377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb2SnO2]
_chemical_formula_sum '[Rb8 Sn4 O8]'
_cell_volume [514.5730]
_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 0.0011 0.6470 0.7416 1
Rb Rb1 4 0.0029 0.6086 0.4177 1
Sn Sn2 4 0.0044 0.1106 0.4434 1
O O3 4 0.0036 0.4169 0.9349 1
O O4 4 0.1623 0.3053 0.5476 1
] | 2.225 | 0.0 | 0.479 | 0.0 |
MP | Na3AlSe3 | data_[Na12Al4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5669]
_cell_length_b [7.2984]
_cell_length_c [15.2722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3AlSe3]
_chemical_formula_sum '[Na12 Al4 Se12]'
_cell_volume [733.7848]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0613 0.0267 0.2864 1
Na Na1 4 0.2705 0.5030 0.6101 1
Na Na2 4 0.3085 0.0033 0.6020 1
Al Al3 4 0.3383 0.6401 0.4199 1
Se Se4 4 0.0529 0.7446 0.9274 1
Se Se5 4 0.3458 0.1965 0.9268 1
Se Se6 4 0.3461 0.7409 0.2740 1
] | 2.383 | 0.0 | 0.4946 | 0.0 |
MP | MgAl2O4 | data_[Mg6Al12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7486]
_cell_length_b [5.7486]
_cell_length_c [14.2237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg6 Al12 O24]'
_cell_volume [407.0660]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.0013 1
Mg Mg1 3 0.0000 0.0000 0.3780 1
Al Al2 9 0.1713 0.3427 0.8322 1
Al Al3 3 0.0000 0.0000 0.6197 1
O O4 9 0.0270 0.5135 0.7610 1
O O5 9 0.1731 0.8269 0.5758 1
O O6 3 0.0000 0.0000 0.2399 1
O O7 3 0.0000 0.0000 0.7542 1
] | 4.498 | 0.051 | 0.6467 | 0.0552 |
MP | Dy3Mg2CrS8 | data_[Dy9Mg6Cr3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7907]
_cell_length_b [7.7907]
_cell_length_c [18.6992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Dy3Mg2CrS8]
_chemical_formula_sum '[Dy9 Mg6 Cr3 S24]'
_cell_volume [982.8876]
_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
[
Dy Dy0 9 0.0000 0.5000 0.0000 1
Mg Mg1 6 0.0000 0.0000 0.1245 1
Cr Cr2 3 0.0000 0.0000 0.5000 1
S S3 18 0.0284 0.5142 0.2433 1
S S4 6 0.0000 0.0000 0.2547 1
] | 1.074 | 0.054 | 0.328 | 0.0577 |
MP | Mo2(PO4)3 | data_[Mo8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [8.9274]
_cell_length_b [9.1391]
_cell_length_c [12.4992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Mo2(PO4)3]
_chemical_formula_sum '[Mo8 P12 O48]'
_cell_volume [1019.7771]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 8 0.2448 0.0273 0.1015 1
P P1 8 0.3993 0.1226 0.6330 1
P P2 4 0.0356 0.7500 0.0000 1
O O3 8 0.0627 0.1423 0.0651 1
O O4 8 0.1321 0.6651 0.5800 1
O O5 8 0.3063 0.0270 0.5568 1
O O6 8 0.3719 0.2149 0.1193 1
O O7 8 0.4330 0.5930 0.6285 1
O O8 4 0.2038 0.0283 0.2500 1
O O9 4 0.3409 0.0735 0.7500 1
] | 0.043 | 0.02 | 0.0335 | 0.0264 |
MP | PrBiO4 | data_[Pr4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.6853]
_cell_length_b [10.9834]
_cell_length_c [5.7557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [PrBiO4]
_chemical_formula_sum '[Pr4 Bi4 O16]'
_cell_volume [359.4040]
_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
[
Pr Pr0 4 0.1932 0.2500 0.7500 1
Bi Bi1 4 0.2500 0.0000 0.2022 1
O O2 8 0.0180 0.6166 0.5501 1
O O3 8 0.1207 0.6298 0.0707 1
] | 0.549 | 0.019 | 0.2179 | 0.0254 |
MP | Li4Fe2OF8 | data_[Li16Fe8O4F32]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.8422]
_cell_length_b [5.1155]
_cell_length_c [14.0258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li4Fe2OF8]
_chemical_formula_sum '[Li16 Fe8 O4 F32]'
_cell_volume [634.4157]
_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 0.1679 0.4809 0.8101 1
Li Li1 4 0.1708 0.4948 0.5161 1
Li Li2 4 0.3257 0.0055 0.6903 1
Li Li3 4 0.3371 0.0057 0.9840 1
Fe Fe4 4 0.0065 0.0095 0.6496 1
Fe Fe5 4 0.0095 0.0056 0.8509 1
O O6 4 0.1365 0.1338 0.7503 1
F F7 4 0.0089 0.3382 0.9185 1
F F8 4 0.1630 0.1844 0.4210 1
F F9 4 0.1752 0.1568 0.0825 1
F F10 4 0.3288 0.3538 0.9134 1
F F11 4 0.3409 0.3207 0.5876 1
F F12 4 0.3418 0.3593 0.2484 1
F F13 4 0.4878 0.1664 0.0817 1
F F14 4 0.4923 0.1932 0.7526 1
] | 2.678 | 0.057 | 0.5215 | 0.0602 |
MP | KNa2(NiO2)2 | data_[K4Na8Ni8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8212]
_cell_length_b [11.1673]
_cell_length_c [9.0802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNa2(NiO2)2]
_chemical_formula_sum '[K4 Na8 Ni8 O16]'
_cell_volume [537.9878]
_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 0.1678 0.1119 0.9533 1
Na Na1 4 0.1081 0.7027 0.8746 1
Na Na2 4 0.1095 0.0795 0.3912 1
Ni Ni3 4 0.4545 0.5823 0.1963 1
Ni Ni4 4 0.4939 0.6669 0.7405 1
O O5 4 0.2267 0.7209 0.1605 1
O O6 4 0.2377 0.0560 0.6785 1
O O7 4 0.2888 0.5479 0.7509 1
O O8 4 0.2989 0.2146 0.2691 1
] | 1.058 | 0.029 | 0.3252 | 0.0354 |
MP | PdSe2 | data_[Pd2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.1917]
_cell_length_b [5.7512]
_cell_length_c [5.8972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PdSe2]
_chemical_formula_sum '[Pd2 Se4]'
_cell_volume [684.8256]
_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
[
Pd Pd0 2 0.0000 0.0000 0.5000 1
Se Se1 4 0.0375 0.1104 0.1181 1
] | 1.377 | 0.055 | 0.3762 | 0.0585 |
MP | Na2B4O17 | data_[Na8B16O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6861]
_cell_length_b [10.8349]
_cell_length_c [13.5341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9211]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2B4O17]
_chemical_formula_sum '[Na8 B16 O68]'
_cell_volume [1514.1837]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.4648 0.7500 1
Na Na1 4 0.2500 0.2500 0.0000 1
B B2 8 0.0210 0.1936 0.1066 1
B B3 8 0.0950 0.1289 0.2767 1
O O4 8 0.0384 0.2192 0.0159 1
O O5 8 0.1021 0.1897 0.3677 1
O O6 8 0.1327 0.1771 0.1940 1
O O7 8 0.1473 0.0355 0.0010 1
O O8 8 0.1496 0.4536 0.9064 1
O O9 8 0.2066 0.1364 0.8016 1
O O10 8 0.2291 0.4592 0.1909 1
O O11 8 0.2323 0.0065 0.5784 1
O O12 4 0.0000 0.0350 0.2500 1
] | 0.838 | 0.535 | 0.2838 | 0.3091 |
MP | Te2Mo2WSe4 | data_[Te2Mo2W1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.4032]
_cell_length_b [3.4032]
_cell_length_c [31.4174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Te2Mo2WSe4]
_chemical_formula_sum '[Te2 Mo2 W1 Se4]'
_cell_volume [315.1144]
_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
[
Te Te0 2 0.3333 0.6667 0.0599 1
Mo Mo1 2 0.3333 0.6667 0.7687 1
W W2 1 0.6667 0.3333 0.0000 1
Se Se3 2 0.6667 0.3333 0.1788 1
Se Se4 2 0.6667 0.3333 0.7162 1
] | 0.018 | 0.136 | 0.0168 | 0.1172 |
MP | LiFe2F5 | data_[Li4Fe8F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7495]
_cell_length_b [5.3274]
_cell_length_c [5.4699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe2F5]
_chemical_formula_sum '[Li4 Fe8 F20]'
_cell_volume [342.3111]
_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 0.2500 0.2500 0.0000 1
Fe Fe1 8 0.0949 0.2462 0.5383 1
F F2 8 0.0884 0.3804 0.9061 1
F F3 8 0.2193 0.0878 0.3378 1
F F4 4 0.0000 0.0454 0.2500 1
] | 3.376 | 0.079 | 0.5765 | 0.0775 |
MP | LiMnPO4 | data_[Li4Mn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.0113]
_cell_length_b [4.9192]
_cell_length_c [8.5807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li4 Mn4 P4 O16]'
_cell_volume [333.7092]
_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 0.1675 0.5022 0.5768 1
Li Li1 2 0.3681 0.0159 0.0641 1
Mn Mn2 2 0.0064 0.5085 0.1816 1
Mn Mn3 2 0.4776 0.0749 0.7159 1
P P4 2 0.2213 0.9811 0.3877 1
P P5 2 0.2622 0.4846 0.9317 1
O O6 2 0.0473 0.8374 0.3446 1
O O7 2 0.1181 0.3263 0.9944 1
O O8 2 0.1957 0.2944 0.3778 1
O O9 2 0.2183 0.7880 0.9082 1
O O10 2 0.2962 0.8851 0.5582 1
O O11 2 0.2980 0.3574 0.7760 1
O O12 2 0.3452 0.8910 0.2751 1
O O13 2 0.4251 0.4408 0.0565 1
] | 3.423 | 0.049 | 0.5798 | 0.0535 |
MP | Sr(H8O5)2 | data_[Sr2H32O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.3406]
_cell_length_b [6.3426]
_cell_length_c [11.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sr(H8O5)2]
_chemical_formula_sum '[Sr2 H32 O20]'
_cell_volume [448.8813]
_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 0.9992 0.0063 0.2535 1
H H1 2 0.0380 0.4529 0.1272 1
H H2 2 0.1402 0.3120 0.9672 1
H H3 2 0.2761 0.3925 0.8557 1
H H4 2 0.2786 0.3900 0.1463 1
H H5 2 0.3142 0.1425 0.5373 1
H H6 2 0.3863 0.2635 0.6560 1
H H7 2 0.3903 0.2784 0.3558 1
H H8 2 0.4485 0.0355 0.3746 1
H H9 2 0.5496 0.0385 0.1273 1
H H10 2 0.6086 0.2769 0.8561 1
H H11 2 0.6109 0.2799 0.1462 1
H H12 2 0.6873 0.1396 0.9673 1
H H13 2 0.7211 0.3896 0.3563 1
H H14 2 0.7348 0.3856 0.6558 1
H H15 2 0.8564 0.3141 0.5372 1
H H16 2 0.9643 0.4511 0.3746 1
O O17 2 0.1332 0.3296 0.8778 1
O O18 2 0.1360 0.3290 0.1214 1
O O19 2 0.3277 0.1366 0.3824 1
O O20 2 0.3303 0.1229 0.6269 1
O O21 2 0.4997 0.4945 0.3210 1
O O22 2 0.5023 0.4971 0.6869 1
O O23 2 0.6692 0.1330 0.8778 1
O O24 2 0.6727 0.1376 0.1209 1
O O25 2 0.8643 0.3290 0.3819 1
O O26 2 0.8746 0.3270 0.6269 1
] | 3.853 | 0.001 | 0.6086 | 0.0024 |
MP | YLuO3 | data_[Y4Lu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8906]
_cell_length_b [8.2185]
_cell_length_c [5.6048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YLuO3]
_chemical_formula_sum '[Y4 Lu4 O12]'
_cell_volume [271.3381]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0567 0.2500 0.9849 1
Lu Lu1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1853 0.5726 0.1813 1
O O3 4 0.0720 0.7500 0.6405 1
] | 4.743 | 0.076 | 0.6599 | 0.0752 |
MP | Rb2EuF5 | data_[Rb8Eu4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Eu 1.2000 1.8500 1.1985
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.7183]
_cell_length_b [7.0200]
_cell_length_c [7.7578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Rb2EuF5]
_chemical_formula_sum '[Rb8 Eu4 F20]'
_cell_volume [638.1723]
_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 0.1691 0.5366 0.0242 1
Rb Rb1 4 0.1703 0.5264 0.5187 1
Eu Eu2 4 0.0009 0.9426 0.7719 1
F F3 4 0.0116 0.3874 0.2677 1
F F4 4 0.0740 0.1427 0.5506 1
F F5 4 0.0745 0.1435 0.9871 1
F F6 4 0.1594 0.8791 0.2578 1
F F7 4 0.1856 0.8393 0.7689 1
] | 0.063 | 0.0 | 0.0451 | 0.0 |
MP | LiMn2(PO4)3 | data_[Li4Mn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2500]
_cell_length_b [8.4738]
_cell_length_c [14.3255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMn2(PO4)3]
_chemical_formula_sum '[Li4 Mn8 P12 O48]'
_cell_volume [821.6055]
_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 0.2305 0.0994 0.3018 1
Mn Mn1 4 0.1478 0.5297 0.3922 1
Mn Mn2 4 0.3607 0.5293 0.1167 1
P P3 4 0.0357 0.1125 0.6458 1
P P4 4 0.2548 0.6148 0.6434 1
P P5 4 0.4737 0.2495 0.0096 1
O O6 4 0.0025 0.5171 0.7757 1
O O7 4 0.0359 0.2053 0.1624 1
O O8 4 0.0392 0.6089 0.6076 1
O O9 4 0.1211 0.5709 0.9783 1
O O10 4 0.2463 0.0761 0.6799 1
O O11 4 0.2762 0.5594 0.5475 1
O O12 4 0.3167 0.1364 0.9153 1
O O13 4 0.3302 0.6732 0.3948 1
O O14 4 0.3419 0.7181 0.1808 1
O O15 4 0.3772 0.5016 0.7468 1
O O16 4 0.3786 0.1704 0.5633 1
O O17 4 0.4972 0.1270 0.4377 1
] | 1.101 | 0.017 | 0.3327 | 0.0232 |
MP | Na3FeH10C6O17 | data_[Na24Fe8H80C48O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
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 [17.5285]
_cell_length_b [12.9792]
_cell_length_c [15.1235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3FeH10C6O17]
_chemical_formula_sum '[Na24 Fe8 H80 C48 O136]'
_cell_volume [3380.1578]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0412 0.1131 0.4986 1
Na Na1 8 0.1172 0.3688 0.5166 1
Na Na2 4 0.0000 0.2272 0.2500 1
Na Na3 4 0.0000 0.4988 0.2500 1
Fe Fe4 8 0.1910 0.1354 0.7315 1
H H5 8 0.0342 0.3120 0.9476 1
H H6 8 0.0409 0.3123 0.0541 1
H H7 8 0.0885 0.1004 0.9066 1
H H8 8 0.1286 0.0928 0.0065 1
H H9 8 0.1653 0.1764 0.4200 1
H H10 8 0.2091 0.2001 0.1170 1
H H11 8 0.2094 0.1722 0.5224 1
H H12 8 0.2380 0.3625 0.9361 1
H H13 8 0.2387 0.4890 0.0836 1
H H14 8 0.2406 0.4875 0.4824 1
C C15 8 0.0865 0.0320 0.1841 1
C C16 8 0.1032 0.2914 0.7994 1
C C17 8 0.1239 0.3346 0.7106 1
C C18 8 0.1413 0.0642 0.2729 1
C C19 8 0.1455 0.3457 0.2150 1
C C20 8 0.1599 0.3827 0.3148 1
O O21 8 0.0062 0.2949 0.9968 1
O O22 8 0.0332 0.0908 0.1499 1
O O23 8 0.0671 0.3464 0.8449 1
O O24 8 0.0775 0.3386 0.1728 1
O O25 8 0.0840 0.0652 0.9628 1
O O26 8 0.1014 0.4210 0.6818 1
O O27 8 0.1020 0.0574 0.6532 1
O O28 8 0.1035 0.3949 0.3529 1
O O29 8 0.1259 0.1974 0.8175 1
O O30 8 0.1300 0.1479 0.3088 1
O O31 8 0.1633 0.1986 0.4825 1
O O32 8 0.1637 0.2717 0.6702 1
O O33 8 0.1952 0.0015 0.8027 1
O O34 8 0.2056 0.4971 0.0239 1
O O35 8 0.2077 0.3220 0.1851 1
O O36 8 0.2144 0.1329 0.0885 1
O O37 8 0.2324 0.3949 0.3513 1
] | 2.63 | 0.072 | 0.5173 | 0.0722 |
MP | GdTl(MoO4)2 | data_[Gd4Tl4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1909]
_cell_length_b [18.8108]
_cell_length_c [8.2516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [GdTl(MoO4)2]
_chemical_formula_sum '[Gd4 Tl4 Mo8 O32]'
_cell_volume [805.7260]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.0066 0.2500 1
Tl Tl1 4 0.0000 0.2303 0.7500 1
Mo Mo2 8 0.0223 0.3994 0.0163 1
O O3 8 0.1016 0.3126 0.4755 1
O O4 8 0.2280 0.4013 0.8411 1
O O5 8 0.2407 0.4089 0.1881 1
O O6 8 0.2488 0.4640 0.5041 1
] | 2.936 | 0.0 | 0.5431 | 0.0 |
MP | ScCr2Ag(H2O5)2 | data_[Sc1Cr2Ag1H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7164]
_cell_length_b [6.1826]
_cell_length_c [7.3132]
_cell_angle_alpha [110.0374]
_cell_angle_beta [91.5436]
_cell_angle_gamma [116.0202]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScCr2Ag(H2O5)2]
_chemical_formula_sum '[Sc1 Cr2 Ag1 H4 O10]'
_cell_volume [213.3458]
_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
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
Cr Cr1 2 0.3638 0.7657 0.6837 1
Ag Ag2 1 0.0000 0.0000 0.5000 1
H H3 2 0.2309 0.4831 0.9579 1
H H4 2 0.2763 0.5456 0.1985 1
O O5 2 0.1733 0.9228 0.7482 1
O O6 2 0.2046 0.4083 0.0607 1
O O7 2 0.2260 0.4923 0.7205 1
O O8 2 0.3211 0.0419 0.1795 1
O O9 2 0.3753 0.6984 0.4497 1
] | 1.768 | 0.0 | 0.4283 | 0.0 |
MP | NaMgN | data_[Na2Mg2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.5509]
_cell_length_b [3.5509]
_cell_length_c [8.8804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NaMgN]
_chemical_formula_sum '[Na2 Mg2 N2]'
_cell_volume [96.9722]
_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 0.3333 0.6667 0.2554 1
Mg Mg1 2 0.0000 0.0000 0.0296 1
N N2 2 0.3333 0.6667 0.5596 1
] | 0.0 | 0.196 | 0.0 | 0.1537 |
MP | C9F5 | data_[C216F120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.5319]
_cell_length_b [23.5649]
_cell_length_c [13.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [C9F5]
_chemical_formula_sum '[C216 F120]'
_cell_volume [4093.9549]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0063 0.5336 0.1589 1
C C1 2 0.0098 0.9272 0.3795 1
C C2 2 0.0141 0.5862 0.3492 1
C C3 2 0.0213 0.9376 0.9130 1
C C4 2 0.0218 0.4123 0.1873 1
C C5 2 0.0237 0.1175 0.7463 1
C C6 2 0.0269 0.8538 0.8095 1
C C7 2 0.0277 0.0023 0.5249 1
C C8 2 0.0354 0.9972 0.9304 1
C C9 2 0.0354 0.0909 0.8429 1
C C10 2 0.0360 0.4900 0.4171 1
C C11 2 0.0384 0.8921 0.6374 1
C C12 2 0.0402 0.1017 0.5834 1
C C13 2 0.0436 0.2123 0.5584 1
C C14 2 0.0512 0.3023 0.2125 1
C C15 2 0.0524 0.5317 0.3504 1
C C16 2 0.0559 0.5066 0.2566 1
C C17 2 0.0591 0.4310 0.3798 1
C C18 2 0.0603 0.4469 0.2719 1
C C19 2 0.0666 0.0598 0.5249 1
C C20 2 0.0707 0.8988 0.3137 1
C C21 2 0.0781 0.9511 0.4912 1
C C22 2 0.0795 0.7143 0.4858 1
C C23 2 0.0848 0.8577 0.7290 1
C C24 2 0.0921 0.1603 0.7336 1
C C25 2 0.0923 0.8977 0.9797 1
C C26 2 0.0975 0.1586 0.6234 1
C C27 2 0.0981 0.9038 0.5748 1
C C28 2 0.1073 0.8513 0.9196 1
C C29 2 0.1111 0.2930 0.1343 1
C C30 2 0.1141 0.0950 0.3699 1
C C31 2 0.1197 0.1108 0.9333 1
C C32 2 0.1202 0.0173 0.0225 1
C C33 2 0.1576 0.0737 0.4862 1
C C34 2 0.1632 0.0732 0.0233 1
C C35 2 0.1690 0.4075 0.4587 1
C C36 2 0.1719 0.1799 0.8194 1
C C37 2 0.1731 0.9167 0.0678 1
C C38 2 0.1834 0.1557 0.9182 1
C C39 2 0.1852 0.9761 0.0919 1
C C40 2 0.1897 0.5009 0.9652 1
C C41 2 0.1903 0.8365 0.7554 1
C C42 2 0.1909 0.1287 0.3287 1
C C43 2 0.1915 0.9661 0.5030 1
C C44 2 0.2035 0.8859 0.6050 1
C C45 2 0.2061 0.8290 0.9438 1
C C46 2 0.2134 0.1528 0.6325 1
C C47 2 0.2284 0.0210 0.5004 1
C C48 2 0.2355 0.1150 0.5637 1
C C49 2 0.2424 0.7047 0.9479 1
C C50 2 0.2488 0.8063 0.8618 1
C C51 2 0.2504 0.8521 0.6927 1
C C52 2 0.2505 0.7392 0.8536 1
C C53 2 0.2545 0.3048 0.8789 1
C C54 2 0.2613 0.9250 0.5617 1
C C55 2 0.2684 0.0822 0.0914 1
C C56 2 0.2687 0.4158 0.4264 1
C C57 2 0.2731 0.8907 0.0982 1
C C58 2 0.2748 0.4759 0.0658 1
C C59 2 0.2790 0.1998 0.8161 1
C C60 2 0.2899 0.8513 0.0312 1
C C61 2 0.2934 0.9858 0.1526 1
C C62 2 0.2938 0.1585 0.9805 1
C C63 2 0.2975 0.1707 0.7237 1
C C64 2 0.2998 0.2655 0.8129 1
C C65 2 0.3339 0.0341 0.5576 1
C C66 2 0.3341 0.0386 0.1517 1
C C67 2 0.3356 0.1220 0.0651 1
C C68 2 0.3387 0.0931 0.5886 1
C C69 2 0.3532 0.1753 0.9201 1
C C70 2 0.3587 0.9308 0.1646 1
C C71 2 0.3588 0.6555 0.3254 1
C C72 2 0.3596 0.5656 0.6926 1
C C73 2 0.3624 0.8290 0.9064 1
C C74 2 0.3690 0.9370 0.6192 1
C C75 2 0.3708 0.8452 0.7252 1
C C76 2 0.3838 0.8544 0.0045 1
C C77 2 0.3928 0.4953 0.0920 1
C C78 2 0.3945 0.5923 0.3260 1
C C79 2 0.3966 0.7942 0.6636 1
C C80 2 0.3998 0.1496 0.7428 1
C C81 2 0.4045 0.8440 0.3008 1
C C82 2 0.4069 0.9944 0.6232 1
C C83 2 0.4111 0.9091 0.2809 1
C C84 2 0.4133 0.5579 0.0769 1
C C85 2 0.4191 0.8448 0.8436 1
C C86 2 0.4198 0.9001 0.7017 1
C C87 2 0.4209 0.1121 0.6731 1
C C88 2 0.4345 0.4679 0.0121 1
C C89 2 0.4377 0.1003 0.0912 1
C C90 2 0.4420 0.5644 0.9885 1
C C91 2 0.4421 0.9419 0.1124 1
C C92 2 0.4495 0.0485 0.1630 1
C C93 2 0.4507 0.1485 0.9357 1
C C94 2 0.4535 0.5085 0.9474 1
C C95 2 0.4539 0.5954 0.1609 1
C C96 2 0.4564 0.9003 0.0409 1
C C97 2 0.4617 0.4764 0.2026 1
C C98 2 0.4782 0.1393 0.8457 1
C C99 2 0.4790 0.5777 0.2751 1
C C100 2 0.4820 0.5647 0.7217 1
C C101 2 0.4823 0.4144 0.0231 1
C C102 2 0.4860 0.9964 0.1166 1
C C103 2 0.4870 0.2723 0.2997 1
C C104 2 0.4933 0.1097 0.0230 1
C C105 2 0.4945 0.0135 0.7131 1
C C106 2 0.4959 0.8870 0.8791 1
C C107 2 0.4985 0.9203 0.7902 1
F F108 2 0.0016 0.8786 0.2233 1
F F109 2 0.0020 0.7528 0.7880 1
F F110 2 0.0277 0.1290 0.3532 1
F F111 2 0.0433 0.2773 0.0392 1
F F112 2 0.0519 0.4690 0.6808 1
F F113 2 0.0564 0.3853 0.6102 1
F F114 2 0.0729 0.2597 0.6201 1
F F115 2 0.0765 0.2200 0.4755 1
F F116 2 0.0816 0.0492 0.3042 1
F F117 2 0.1003 0.4695 0.9398 1
F F118 2 0.1105 0.7646 0.5349 1
F F119 2 0.1187 0.7106 0.4075 1
F F120 2 0.1208 0.6721 0.5548 1
F F121 2 0.1266 0.3069 0.3090 1
F F122 2 0.1294 0.8547 0.3670 1
F F123 2 0.1348 0.9361 0.2897 1
F F124 2 0.1432 0.1384 0.2253 1
F F125 2 0.1491 0.2979 0.8516 1
F F126 2 0.1495 0.7118 0.9624 1
F F127 2 0.1616 0.3409 0.1237 1
F F128 2 0.1633 0.3516 0.4816 1
F F129 2 0.1657 0.5549 0.9821 1
F F130 2 0.1738 0.7193 0.7664 1
F F131 2 0.1838 0.2513 0.1693 1
F F132 2 0.1960 0.4367 0.5515 1
F F133 2 0.2177 0.1793 0.3772 1
F F134 2 0.2231 0.5000 0.8829 1
F F135 2 0.2392 0.4875 0.1455 1
F F136 2 0.2533 0.6488 0.9312 1
F F137 2 0.2592 0.3932 0.3327 1
F F138 2 0.2625 0.2861 0.7136 1
F F139 2 0.2705 0.4179 0.0536 1
F F140 2 0.2739 0.3598 0.8630 1
F F141 2 0.2801 0.0984 0.3426 1
F F142 2 0.2828 0.6588 0.3683 1
F F143 2 0.2878 0.4723 0.4234 1
F F144 2 0.3002 0.2933 0.9821 1
F F145 2 0.3035 0.8276 0.2821 1
F F146 2 0.3040 0.5621 0.2796 1
F F147 2 0.3128 0.5825 0.5927 1
F F148 2 0.3186 0.6761 0.2269 1
F F149 2 0.3215 0.7202 0.0365 1
F F150 2 0.3230 0.5134 0.7031 1
F F151 2 0.3315 0.6022 0.7548 1
F F152 2 0.3350 0.7482 0.6633 1
F F153 2 0.3460 0.7220 0.8481 1
F F154 2 0.3531 0.3913 0.4981 1
F F155 2 0.3658 0.9352 0.3448 1
F F156 2 0.3723 0.8103 0.5612 1
F F157 2 0.4074 0.2744 0.8492 1
F F158 2 0.4192 0.3152 0.2972 1
F F159 2 0.4338 0.5769 0.4294 1
F F160 2 0.4404 0.6888 0.3817 1
F F161 2 0.4443 0.8137 0.2387 1
F F162 2 0.4587 0.2490 0.2033 1
F F163 2 0.4613 0.8312 0.4008 1
F F164 2 0.4776 0.2324 0.3667 1
F F165 2 0.4836 0.4218 0.6831 1
F F166 2 0.4891 0.1180 0.2992 1
F F167 2 0.4976 0.0285 0.3470 1
] | 1.499 | 0.221 | 0.3935 | 0.1678 |
MP | SnPCl9 | data_[Sn4P4Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [12.5322]
_cell_length_b [17.0440]
_cell_length_c [6.7439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [SnPCl9]
_chemical_formula_sum '[Sn4 P4 Cl36]'
_cell_volume [1440.4990]
_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
[
Sn Sn0 4 0.0000 0.2500 0.8926 1
P P1 4 0.2500 0.0000 0.5000 1
Cl Cl2 16 0.1600 0.0661 0.3313 1
Cl Cl3 8 0.0000 0.1053 0.8966 1
Cl Cl4 8 0.1666 0.2500 0.7257 1
Cl Cl5 4 0.0000 0.2500 0.2461 1
] | 2.462 | 0.008 | 0.502 | 0.0128 |
MP | NaH | data_[Na4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8271]
_cell_length_b [4.8271]
_cell_length_c [4.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaH]
_chemical_formula_sum '[Na4 H4]'
_cell_volume [112.4743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
H H1 4 0.0000 0.0000 0.5000 1
] | 3.767 | 0.0 | 0.6031 | 0.0 |
MP | K2ScTlBr6 | data_[K8Sc4Tl4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6421]
_cell_length_b [11.6421]
_cell_length_c [11.6421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ScTlBr6]
_chemical_formula_sum '[K8 Sc4 Tl4 Br24]'
_cell_volume [1577.9356]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2284 1
] | 3.06 | 0.027 | 0.5529 | 0.0335 |
MP | Li24Mn11CrO36 | data_[Li24Mn11Cr1O36]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0081]
_cell_length_b [10.5594]
_cell_length_c [13.0126]
_cell_angle_alpha [112.7439]
_cell_angle_beta [97.1789]
_cell_angle_gamma [94.7785]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li24Mn11CrO36]
_chemical_formula_sum '[Li24 Mn11 Cr1 O36]'
_cell_volume [623.0994]
_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 0.0001 0.0001 0.2500 1
Li Li1 1 0.1086 0.7255 0.2244 1
Li Li2 1 0.1142 0.7246 0.7252 1
Li Li3 1 0.2192 0.9421 0.9416 1
Li Li4 1 0.2224 0.9414 0.4419 1
Li Li5 1 0.3334 0.6667 0.9167 1
Li Li6 1 0.3334 0.1667 0.6667 1
Li Li7 1 0.3336 0.1669 0.1667 1
Li Li8 1 0.3338 0.6677 0.4177 1
Li Li9 1 0.4436 0.3919 0.8916 1
Li Li10 1 0.4494 0.3907 0.3918 1
Li Li11 1 0.5527 0.6087 0.6082 1
Li Li12 1 0.5579 0.6076 0.1079 1
Li Li13 1 0.6667 0.8334 0.8334 1
Li Li14 1 0.6667 0.3334 0.5835 1
Li Li15 1 0.6670 0.3335 0.0835 1
Li Li16 1 0.6676 0.8337 0.3333 1
Li Li17 1 0.7775 0.0587 0.5581 1
Li Li18 1 0.7815 0.0583 0.0585 1
Li Li19 1 0.8834 0.2746 0.2743 1
Li Li20 1 0.8892 0.2747 0.7753 1
Li Li21 1 0.9991 0.4998 0.5003 1
Li Li22 1 0.9997 0.5000 0.0002 1
Li Li23 1 1.0000 1.0000 0.7500 1
Mn Mn24 1 0.1108 0.2217 0.9720 1
Mn Mn25 1 0.1110 0.2219 0.4719 1
Mn Mn26 1 0.2223 0.4446 0.6946 1
Mn Mn27 1 0.4443 0.8886 0.1386 1
Mn Mn28 1 0.4444 0.8887 0.6387 1
Mn Mn29 1 0.5556 0.1113 0.3613 1
Mn Mn30 1 0.5557 0.1114 0.8614 1
Mn Mn31 1 0.7776 0.5552 0.8052 1
Mn Mn32 1 0.7781 0.5555 0.3053 1
Mn Mn33 1 0.8890 0.7780 0.0280 1
Mn Mn34 1 0.8890 0.7781 0.5281 1
Cr Cr35 1 0.2243 0.4468 0.1969 1
O O36 1 0.0236 0.2573 0.6213 1
O O37 1 0.0249 0.2570 0.1210 1
O O38 1 0.0945 0.4717 0.3336 1
O O39 1 0.0948 0.4730 0.8350 1
O O40 1 0.1196 0.9556 0.0936 1
O O41 1 0.1197 0.9557 0.5938 1
O O42 1 0.2136 0.7106 0.5727 1
O O43 1 0.2138 0.7108 0.0730 1
O O44 1 0.2385 0.1935 0.8314 1
O O45 1 0.2386 0.1937 0.3316 1
O O46 1 0.3067 0.4091 0.0453 1
O O47 1 0.3096 0.4093 0.5452 1
O O48 1 0.3569 0.9238 0.7878 1
O O49 1 0.3570 0.9239 0.2880 1
O O50 1 0.4282 0.1395 0.0016 1
O O51 1 0.4282 0.1396 0.5017 1
O O52 1 0.4523 0.6213 0.2593 1
O O53 1 0.4528 0.6224 0.7603 1
O O54 1 0.5470 0.3776 0.7396 1
O O55 1 0.5540 0.3775 0.2412 1
O O56 1 0.5718 0.8601 0.4980 1
O O57 1 0.5720 0.8603 0.9982 1
O O58 1 0.6429 0.0758 0.7118 1
O O59 1 0.6430 0.0758 0.2120 1
O O60 1 0.6893 0.5910 0.4549 1
O O61 1 0.6902 0.5907 0.9545 1
O O62 1 0.7613 0.8064 0.1685 1
O O63 1 0.7614 0.8064 0.6684 1
O O64 1 0.7860 0.2890 0.9270 1
O O65 1 0.7865 0.2891 0.4271 1
O O66 1 0.8802 0.0440 0.9061 1
O O67 1 0.8803 0.0442 0.4063 1
O O68 1 0.8988 0.5290 0.1651 1
O O69 1 0.9052 0.5269 0.6648 1
O O70 1 0.9764 0.7426 0.8786 1
O O71 1 0.9777 0.7429 0.3789 1
] | 1.249 | 0.007 | 0.3568 | 0.0115 |
MP | SrCa3Ti4O12 | data_[Sr1Ca3Ti4O12]
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
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4688]
_cell_length_b [7.7622]
_cell_length_c [5.5087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrCa3Ti4O12]
_chemical_formula_sum '[Sr1 Ca3 Ti4 O12]'
_cell_volume [233.8445]
_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 0.4954 0.5000 0.4772 1
Ca Ca1 1 0.0050 0.5000 0.9659 1
Ca Ca2 1 0.5057 0.0000 0.5362 1
Ca Ca3 1 0.9985 0.0000 0.0299 1
Ti Ti4 2 0.0023 0.2478 0.4976 1
Ti Ti5 2 0.5021 0.2475 0.0012 1
O O6 2 0.2085 0.2857 0.2100 1
O O7 2 0.2800 0.2737 0.7187 1
O O8 2 0.7108 0.2124 0.2881 1
O O9 2 0.7827 0.2110 0.7847 1
O O10 1 0.0727 0.0000 0.4767 1
O O11 1 0.4311 0.0000 0.9908 1
O O12 1 0.5694 0.5000 0.0030 1
O O13 1 0.9493 0.5000 0.5195 1
] | 2.17 | 0.01 | 0.4733 | 0.0152 |
MP | Ba3In2(PO4)4 | data_[Ba6In4P8O32]
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
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 [9.0754]
_cell_length_b [9.8021]
_cell_length_c [9.3020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3In2(PO4)4]
_chemical_formula_sum '[Ba6 In4 P8 O32]'
_cell_volume [748.7657]
_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 0.2724 0.6765 0.9460 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
In In2 4 0.2580 0.1269 0.7585 1
P P3 4 0.0296 0.1385 0.3548 1
P P4 4 0.4158 0.0862 0.1847 1
O O5 4 0.0581 0.5072 0.2384 1
O O6 4 0.0785 0.2127 0.2323 1
O O7 4 0.0875 0.7312 0.1096 1
O O8 4 0.1800 0.0898 0.5044 1
O O9 4 0.3075 0.1211 0.0087 1
O O10 4 0.3352 0.5319 0.7344 1
O O11 4 0.4048 0.5549 0.2846 1
O O12 4 0.4341 0.2165 0.2914 1
] | 3.725 | 0.0 | 0.6003 | 0.0 |
MP | MgVCrO4 | data_[Mg4V4Cr4O16]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0123]
_cell_length_b [6.0290]
_cell_length_c [8.5486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgVCrO4]
_chemical_formula_sum '[Mg4 V4 Cr4 O16]'
_cell_volume [309.8670]
_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 0.0000 0.2500 0.1263 1
V V1 4 0.2500 0.2500 0.7500 1
Cr Cr2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0204 0.7385 1
O O4 8 0.2278 0.2500 0.5082 1
] | 1.858 | 0.0 | 0.439 | 0.0 |
MP | Li2MnFe(PO4)2 | data_[Li8Mn4Fe4P8O32]
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
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 [Pm]
_cell_length_a [9.5416]
_cell_length_b [6.1306]
_cell_length_c [10.5055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2MnFe(PO4)2]
_chemical_formula_sum '[Li8 Mn4 Fe4 P8 O32]'
_cell_volume [614.5266]
_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 0.0000 0.2491 0.0004 1
Li Li1 2 0.2500 0.2494 0.5001 1
Li Li2 2 0.4999 0.2496 0.9998 1
Li Li3 2 0.7501 0.2494 0.5001 1
Mn Mn4 1 0.2627 0.5000 0.2185 1
Mn Mn5 1 0.7375 0.0000 0.7812 1
Mn Mn6 1 0.7624 0.5000 0.2185 1
Mn Mn7 1 0.9874 0.5000 0.7186 1
Fe Fe8 1 0.0136 0.0000 0.2817 1
Fe Fe9 1 0.2369 0.0000 0.7820 1
Fe Fe10 1 0.4860 0.5000 0.7185 1
Fe Fe11 1 0.5135 0.0000 0.2817 1
P P12 1 0.0423 0.5000 0.4068 1
P P13 1 0.2085 0.5000 0.9062 1
P P14 1 0.2940 0.0000 0.0936 1
P P15 1 0.4565 0.0000 0.5933 1
P P16 1 0.5417 0.5000 0.4077 1
P P17 1 0.7048 0.5000 0.9063 1
P P18 1 0.7942 0.0000 0.0945 1
P P19 1 0.9579 0.0000 0.5923 1
O O20 2 0.1073 0.2973 0.3364 1
O O21 2 0.1425 0.2970 0.8362 1
O O22 2 0.3620 0.2010 0.1629 1
O O23 2 0.3909 0.2023 0.6638 1
O O24 2 0.6072 0.2974 0.3373 1
O O25 2 0.6380 0.2989 0.8364 1
O O26 2 0.8620 0.2013 0.1636 1
O O27 2 0.8902 0.2014 0.6617 1
O O28 1 0.1061 0.5000 0.5430 1
O O29 1 0.1188 0.0000 0.5970 1
O O30 1 0.1326 0.0000 0.0975 1
O O31 1 0.1450 0.5000 0.0425 1
O O32 1 0.3535 0.0000 0.9555 1
O O33 1 0.3693 0.5000 0.9036 1
O O34 1 0.3807 0.5000 0.4046 1
O O35 1 0.3951 0.0000 0.4562 1
O O36 1 0.6043 0.5000 0.5446 1
O O37 1 0.6180 0.0000 0.5958 1
O O38 1 0.6330 0.0000 0.0975 1
O O39 1 0.6444 0.5000 0.0436 1
O O40 1 0.8549 0.0000 0.9567 1
O O41 1 0.8665 0.5000 0.9036 1
O O42 1 0.8810 0.5000 0.4048 1
O O43 1 0.8967 0.0000 0.4547 1
] | 3.812 | 0.002 | 0.606 | 0.0042 |
MP | SrCaI4 | data_[Sr8Ca8I32]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3817]
_cell_length_b [13.8732]
_cell_length_c [13.0628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrCaI4]
_chemical_formula_sum '[Sr8 Ca8 I32]'
_cell_volume [2520.1833]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3042 0.0000 1
Sr Sr1 4 0.1956 0.5000 0.3493 1
Ca Ca2 4 0.0000 0.3170 0.5000 1
Ca Ca3 4 0.1821 0.5000 0.8416 1
I I4 8 0.0002 0.3480 0.7460 1
I I5 8 0.1627 0.1763 0.5797 1
I I6 8 0.1766 0.1626 0.0897 1
I I7 4 0.1502 0.5000 0.5800 1
I I8 4 0.1525 0.5000 0.0728 1
] | 3.167 | 0.095 | 0.5611 | 0.0893 |
MP | Rb2YGa(SiO3)4 | data_[Rb16Y8Ga8Si32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.2681]
_cell_length_b [7.3634]
_cell_length_c [15.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2YGa(SiO3)4]
_chemical_formula_sum '[Rb16 Y8 Ga8 Si32 O96]'
_cell_volume [2526.3454]
_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
[
Rb Rb0 8 0.0344 0.2636 0.4515 1
Rb Rb1 8 0.1913 0.4955 0.9658 1
Y Y2 8 0.2314 0.2824 0.7499 1
Ga Ga3 8 0.0697 0.2986 0.7257 1
Si Si4 8 0.0624 0.2274 0.9226 1
Si Si5 8 0.1198 0.6395 0.6612 1
Si Si6 8 0.1632 0.9763 0.7967 1
Si Si7 8 0.1687 0.9722 0.0107 1
O O8 8 0.0053 0.1709 0.6211 1
O O9 8 0.0677 0.3610 0.8419 1
O O10 8 0.0726 0.4902 0.1652 1
O O11 8 0.0916 0.3448 0.0326 1
O O12 8 0.0982 0.0367 0.9435 1
O O13 8 0.1135 0.1584 0.2033 1
O O14 8 0.1412 0.1888 0.7713 1
O O15 8 0.1741 0.2064 0.5779 1
O O16 8 0.1778 0.0929 0.4131 1
O O17 8 0.1875 0.4263 0.2258 1
O O18 8 0.2127 0.1380 0.0769 1
O O19 8 0.2227 0.0188 0.2969 1
] | 4.169 | 0.0 | 0.6279 | 0.0 |
MP | Na3V5O10 | data_[Na6V10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2004]
_cell_length_b [6.5777]
_cell_length_c [13.3780]
_cell_angle_alpha [91.8971]
_cell_angle_beta [97.7666]
_cell_angle_gamma [104.5718]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3V5O10]
_chemical_formula_sum '[Na6 V10 O20]'
_cell_volume [437.7543]
_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 0.0028 0.8003 0.2006 1
Na Na1 2 0.4963 0.2960 0.7006 1
Na Na2 1 0.0000 0.0000 0.0000 1
Na Na3 1 0.5000 0.5000 0.5000 1
V V4 2 0.0002 0.8910 0.6002 1
V V5 2 0.0006 0.3005 0.2035 1
V V6 2 0.4967 0.3929 0.0998 1
V V7 2 0.4976 0.7996 0.7031 1
V V8 1 0.0000 0.5000 0.0000 1
V V9 1 0.5000 0.0000 0.5000 1
O O10 2 0.2032 0.7451 0.9327 1
O O11 2 0.2160 0.9530 0.7404 1
O O12 2 0.2215 0.5515 0.1390 1
O O13 2 0.2244 0.3657 0.3304 1
O O14 2 0.2481 0.1487 0.5365 1
O O15 2 0.2532 0.3545 0.9623 1
O O16 2 0.2604 0.1464 0.1601 1
O O17 2 0.2709 0.5461 0.7641 1
O O18 2 0.2759 0.9530 0.3609 1
O O19 2 0.2830 0.7558 0.5631 1
] | 0.936 | 0.027 | 0.303 | 0.0335 |
MP | KCdF3 | data_[K4Cd4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2893]
_cell_length_b [8.8018]
_cell_length_c [6.1867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCdF3]
_chemical_formula_sum '[K4 Cd4 F12]'
_cell_volume [342.4830]
_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 0.0415 0.2500 0.9918 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
F F2 8 0.2073 0.5421 0.2056 1
F F3 4 0.0272 0.7500 0.5804 1
] | 3.354 | 0.0 | 0.5749 | 0.0 |
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