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values | equation stringclasses 1
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.297531 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.43353 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | 0.465367 | [
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oc20-is2re_all_val_ood_cat_data | Hgas + star -> Hstar | -0.15336 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.305602 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.406774 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.699621 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.355632 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.650806 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.644222 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -1.194193 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.802775 | [
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14.312619209... | [] | [] | [] | [] | [] | 121,314 |
oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.373163 | [
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15.21594635... | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -1.016229 | [
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6.22086671,... | [
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18.36112213... | [] | [] | [] | [] | [] | 121,858 |
oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.087052 | [
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19.871469497... | [] | [] | [] | [] | [] | 128,057 |
oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.752636 | [
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21.24601554... | [] | [] | [] | [] | [] | 130,378 |
oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.288684 | [
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14.96157... | [] | [] | [] | [] | [] | 132,125 |
oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.024102 | [
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16.1705093... | [] | [] | [] | [] | [] | 134,100 |
oc20-is2re_100k_train_data | Hgas + star -> Hstar | -1.072944 | [
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19.02229743... | [
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31.82322883... | [] | [] | [] | [] | [] | 134,217 |
oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.691701 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -1.374052 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -1.216916 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 1.079557 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.132354 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.087764 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.076323 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.055522 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.199697 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.475359 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.797441 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.041287 | [
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11.07... | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.12811 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.324612 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.820839 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.650639 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -1.514921 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.134671 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.301426 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.043158 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.324879 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -4.481292 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.553449 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.165292 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.528544 | [
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35.078845... | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.376053 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.781376 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.425301 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 1.106242 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.175968 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.633923 | [
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10.099725... | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.461808 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.561755 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.562409 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 0.062774 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.954776 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.692352 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.337483 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.135503 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -1.221005 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | 1.99546 | [
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oc20-is2re_100k_train_data | Hgas + star -> Hstar | -0.4581 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.125278 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.021013 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 1.13841 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.088048 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.844986 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.305602 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.596439 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.981162 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.406774 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.288403 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 1.497859 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.552614 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -1.093853 | [
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10.5125055313... | [] | [] | [] | [] | [] | 251,883 |
oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.699621 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.449402 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.469898 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -1.935674 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.783097 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.275163 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.254635 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.038063 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.417243 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.23776 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.881333 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.514804 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.032398 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.298446 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.709563 | [
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oc20-is2re_all_train_data | Hgas + star -> Hstar | 1.482647 | [
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15.844969749450682
],
[
2.448850870132446,
3.5763862133026123,
17.281600952148438
],
[
5.086259365081786,
3.464762449264526,
16.6817817687... | [] | [] | [] | [] | [] | 273,945 |
oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.842654 | [
2,
0,
1
] | {"shift": 0.102, "top": true, "sites_coords": [[7.66, 17.89, 14.59]]} | [] | [] | [
{
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[
0.96936794,
3.42317142,
13.05903291
],
[
0.96936794,
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9.70104383
],
[
1.93873588,
10.27356039,
11.38003862
],
[
1.93873588,
30.8247281,
... | [
-1132.14520136
] | [] | [] | [
{
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[
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14.590582847595213
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
... | [
-3.477
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.9693679213523865,
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],
[
0.9693679213523865,
23.97433853149414,
9.701044082641602
],
[
1.938735842704773,
10.273560523986816,
11.38003826... | [] | [] | [] | [] | [] | 274,998 |
oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.372591 | [
2,
1,
-1
] | {"shift": 0.135, "top": false, "sites_coords": [[3.33, 4.26, 23.67]]} | [] | [] | [
{
"cartesian_site_positions": [
[
4.84389578,
1.90334873,
20.27077042
],
[
2.85597952,
1.99264139,
22.5288916
],
[
7.68980982,
1.90334873,
18.33815116
],
[
5.99862357,
7.63415327,
... | [
-262.80317989
] | [] | [] | [
{
"cartesian_site_positions": [
[
3.333738088607788,
4.262737274169922,
23.665458679199222
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
... | [
-3.477
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.843895912170409,
1.903348684310913,
20.270771026611328
],
[
2.327055931091309,
1.8051166534423828,
22.53464698791504
],
[
7.689809799194336,
1.903348684310913,
18.33815193176... | [] | [] | [] | [] | [] | 275,007 |
oc20-is2re_all_train_data | Hgas + star -> Hstar | 0.438311 | [
1,
0,
1
] | {"shift": 0.5, "top": true, "sites_coords": [[5.62, 6.99, 17.46]]} | [] | [] | [
{
"cartesian_site_positions": [
[
0.97405811,
7.46651985,
11.62236946
],
[
0.97405811,
7.46651985,
14.99660577
],
[
0.86481031,
7.49578726,
18.17373229
],
[
3.89623244,
7.46651985,
... | [
-174.21946989
] | [] | [] | [
{
"cartesian_site_positions": [
[
5.620084285736084,
6.985305309295654,
17.457847595214844
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],
... | [
-3.477
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.9740580916404724,
7.466519832611084,
11.622369766235352
],
[
0.9740580916404724,
7.466519832611084,
14.99660587310791
],
[
0.8671848773956299,
7.528230667114258,
18.192975997... | [] | [] | [] | [] | [] | 276,793 |
oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.602385 | [
1,
1,
0
] | {"shift": 0.309, "top": false, "sites_coords": [[4.72, 3.59, 19.34]]} | [] | [] | [
{
"cartesian_site_positions": [
[
1.16257049,
0.18156897,
10.76444537
],
[
2.11071153,
3.09404054,
11.38502657
],
[
4.08677926,
0.44016285,
12.44965463
],
[
5.00420032,
4.0159738,
... | [
-541.5935806
] | [] | [] | [
{
"cartesian_site_positions": [
[
4.722297668457031,
3.5910332202911377,
19.337333679199215
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
],... | [
-3.477
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.1625704765319824,
0.1815689653158188,
10.764445304870604
],
[
2.1107115745544434,
3.0940406322479252,
11.385026931762694
],
[
4.0867791175842285,
0.44016286730766296,
12.4496... | [] | [] | [] | [] | [] | 279,452 |
oc20-is2re_all_train_data | Hgas + star -> Hstar | -0.859692 | [
2,
1,
1
] | {"shift": 0.049, "top": false, "sites_coords": [[-0.01, 9.84, 19.69]]} | [] | [] | [
{
"cartesian_site_positions": [
[
3.08584047,
3.77967814,
17.77702598
],
[
2.92479928,
8.95828162,
15.38593779
],
[
3.00891133,
1.44470787,
12.13762195
],
[
3.1030305,
7.42046318,
... | [
-283.62080545
] | [] | [] | [
{
"cartesian_site_positions": [
[
-0.007391926366835827,
9.838507652282715,
19.692335128784176
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H1",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
0,
0
... | [
-3.477
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.07409930229187,
3.7957460880279545,
17.783531188964844
],
[
2.9247992038726807,
8.95828151702881,
15.385937690734862
],
[
3.0089113712310795,
1.4447078704833984,
12.137621879... | [] | [] | [] | [] | [] | 282,540 |
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