A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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408 lines
18 KiB

2 years ago
system
404
1SLV O 1 0.682 0.076 0.216
1SLV H 2 0.707 0.147 0.279
1SLV H1 3 0.583 0.083 0.210
2SLV O 4 0.361 0.189 0.582
2SLV H 5 0.384 0.273 0.535
2SLV H1 6 0.432 0.180 0.650
3SLV O 7 0.020 0.744 1.097
3SLV H 8 0.038 0.749 0.999
3SLV H1 9 0.112 0.742 1.135
4SLV O 10 0.355 1.129 0.948
4SLV H 11 0.295 1.162 0.876
4SLV H1 12 0.379 1.038 0.916
5SLV O 13 0.087 1.162 0.060
5SLV H 14 0.098 1.104 1.603
5SLV H1 15 0.036 1.106 0.124
6SLV O 16 0.134 0.823 0.010
6SLV H 17 0.040 0.802 1.609
6SLV H1 18 0.154 0.893 1.565
7SLV O 19 0.079 0.809 0.826
7SLV H 20 0.176 0.818 0.813
7SLV H1 21 0.045 0.785 0.737
8SLV O 22 1.173 0.813 0.137
8SLV H 23 1.126 0.852 0.214
8SLV H1 24 1.225 0.887 0.101
9SLV O 25 0.563 1.519 1.520
9SLV H 26 0.652 1.564 1.534
9SLV H1 27 0.530 1.502 1.611
10SLV O 28 1.336 1.262 1.030
10SLV H 29 1.434 1.253 1.032
10SLV H1 30 1.317 1.314 0.949
11SLV O 31 1.019 1.340 0.333
11SLV H 32 1.040 1.281 0.257
11SLV H1 33 1.063 1.292 0.408
12SLV O 34 0.193 1.213 0.738
12SLV H 35 0.143 1.295 0.713
12SLV H1 36 0.118 1.153 0.764
13SLV O 37 0.752 1.306 0.021
13SLV H 38 0.733 1.316 1.548
13SLV H1 39 0.679 1.248 0.054
14SLV O 40 1.175 0.828 0.973
14SLV H 41 1.114 0.798 1.046
14SLV H1 42 1.183 0.748 0.917
15SLV O 43 1.469 0.539 0.098
15SLV H 44 1.409 0.511 0.171
15SLV H1 45 1.554 0.494 0.122
16SLV O 46 1.152 0.062 0.652
16SLV H 47 1.168 1.610 0.716
16SLV H1 48 1.070 0.104 0.687
17SLV O 49 0.465 0.804 1.547
17SLV H 50 0.563 0.818 1.554
17SLV H1 51 0.430 0.831 0.012
18SLV O 52 0.169 0.223 1.492
18SLV H 53 0.231 0.260 1.559
18SLV H1 54 0.143 0.134 1.528
19SLV O 55 0.757 1.249 0.391
19SLV H 56 0.701 1.332 0.397
19SLV H1 57 0.846 1.286 0.368
20SLV O 58 0.411 0.068 0.238
20SLV H 59 0.323 0.097 0.271
20SLV H1 60 0.388 1.607 0.189
21SLV O 61 0.366 0.854 0.179
21SLV H 62 0.272 0.852 0.145
21SLV H1 63 0.356 0.883 0.273
22SLV O 64 1.061 1.354 1.597
22SLV H 65 1.033 1.269 0.019
22SLV H1 66 0.977 1.406 1.601
23SLV O 67 0.081 0.406 0.163
23SLV H 68 0.129 0.460 0.095
23SLV H1 69 0.120 0.317 0.149
24SLV O 70 0.352 0.532 1.025
24SLV H 71 0.296 0.451 1.026
24SLV H1 72 0.428 0.510 1.086
25SLV O 73 0.549 0.964 1.188
25SLV H 74 0.511 1.054 1.193
25SLV H1 75 0.645 0.979 1.186
26SLV O 76 0.099 0.038 0.657
26SLV H 77 0.069 1.566 0.660
26SLV H1 78 0.193 0.032 0.684
27SLV O 79 0.007 1.274 1.375
27SLV H 80 0.099 1.307 1.396
27SLV H1 81 1.576 1.313 1.447
28SLV O 82 1.605 1.078 0.850
28SLV H 83 0.001 0.982 0.859
28SLV H1 84 1.609 1.116 0.941
29SLV O 85 0.636 1.173 0.838
29SLV H 86 0.550 1.172 0.792
29SLV H1 87 0.613 1.156 0.932
30SLV O 88 0.562 1.084 0.064
30SLV H 89 0.624 1.007 0.065
30SLV H1 90 0.502 1.070 0.141
31SLV O 91 1.134 0.145 1.269
31SLV H 92 1.082 0.060 1.268
31SLV H1 93 1.132 0.167 1.366
32SLV O 94 0.693 1.345 1.342
32SLV H 95 0.634 1.409 1.390
32SLV H1 96 0.632 1.303 1.276
33SLV O 97 0.427 0.546 1.453
33SLV H 98 0.444 0.642 1.475
33SLV H1 99 0.337 0.533 1.493
34SLV O 100 1.448 0.232 0.875
34SLV H 101 1.477 0.239 0.970
34SLV H1 102 1.535 0.251 0.829
35SLV O 103 1.582 1.621 0.335
35SLV H 104 1.526 0.045 0.402
35SLV H1 105 0.047 0.043 0.345
36SLV O 106 0.086 1.584 1.544
36SLV H 107 0.046 1.588 1.454
36SLV H1 108 0.025 1.520 1.590
37SLV O 109 1.341 0.336 1.573
37SLV H 110 1.390 0.257 1.607
37SLV H1 111 1.391 0.413 1.609
38SLV O 112 1.316 1.190 0.002
38SLV H 113 1.329 1.140 1.539
38SLV H1 114 1.232 1.240 1.607
39SLV O 115 1.065 1.058 0.813
39SLV H 116 0.974 1.053 0.850
39SLV H1 117 1.112 0.993 0.871
40SLV O 118 0.347 1.457 0.099
40SLV H 119 0.338 1.377 0.157
40SLV H1 120 0.257 1.472 0.064
41SLV O 121 0.568 0.106 0.755
41SLV H 122 0.655 0.063 0.767
41SLV H1 123 0.502 0.038 0.785
42SLV O 124 0.094 1.018 1.443
42SLV H 125 0.048 0.962 1.376
42SLV H1 126 0.071 1.108 1.411
43SLV O 127 1.186 1.559 0.396
43SLV H 128 1.122 1.486 0.376
43SLV H1 129 1.157 1.591 0.486
44SLV O 130 0.185 0.109 1.228
44SLV H 131 0.114 0.045 1.251
44SLV H1 132 0.212 0.147 1.315
45SLV O 133 0.003 1.218 1.101
45SLV H 134 0.082 1.276 1.086
45SLV H1 135 1.610 1.235 1.198
46SLV O 136 1.133 1.470 0.837
46SLV H 137 1.064 1.411 0.798
46SLV H1 138 1.083 1.528 0.900
47SLV O 139 0.178 0.177 0.365
47SLV H 140 0.223 0.171 0.454
47SLV H1 141 0.161 0.273 0.356
48SLV O 142 0.920 1.572 0.139
48SLV H 143 0.930 1.495 0.199
48SLV H1 144 0.834 1.613 0.168
49SLV O 145 0.462 0.101 1.367
49SLV H 146 0.493 0.026 1.424
49SLV H1 147 0.496 0.181 1.414
50SLV O 148 0.815 0.017 1.511
50SLV H 149 0.867 0.002 1.594
50SLV H1 150 0.882 0.010 1.439
51SLV O 151 1.138 0.639 1.436
51SLV H 152 1.221 0.656 1.386
51SLV H1 153 1.168 0.596 1.518
52SLV O 154 0.751 0.619 0.456
52SLV H 155 0.716 0.635 0.366
52SLV H1 156 0.784 0.526 0.451
53SLV O 157 0.450 0.560 0.165
53SLV H 158 0.544 0.558 0.132
53SLV H1 159 0.423 0.654 0.155
54SLV O 160 1.261 1.512 0.090
54SLV H 161 1.217 1.526 0.177
54SLV H1 162 1.193 1.464 0.037
55SLV O 163 1.361 0.703 1.273
55SLV H 164 1.303 0.753 1.211
55SLV H1 165 1.444 0.690 1.221
56SLV O 166 1.006 1.131 0.121
56SLV H 167 0.919 1.095 0.096
56SLV H1 168 1.035 1.075 0.198
57SLV O 169 1.434 0.109 0.114
57SLV H 170 1.375 0.034 0.088
57SLV H1 171 1.501 0.062 0.170
58SLV O 172 0.280 1.229 0.244
58SLV H 173 0.210 1.204 0.178
58SLV H1 174 0.248 1.192 0.329
59SLV O 175 1.456 1.358 0.439
59SLV H 176 1.401 1.437 0.423
59SLV H1 177 1.540 1.379 0.393
60SLV O 178 0.420 1.105 1.450
60SLV H 179 0.409 1.011 1.425
60SLV H1 180 0.468 1.101 1.537
61SLV O 181 0.337 1.575 0.820
61SLV H 182 0.315 1.500 0.879
61SLV H1 183 0.308 0.032 0.874
62SLV O 184 0.377 1.537 0.530
62SLV H 185 0.365 0.012 0.530
62SLV H1 186 0.364 1.513 0.625
63SLV O 187 1.014 0.045 0.997
63SLV H 188 0.969 0.111 0.939
63SLV H1 189 1.075 0.099 1.052
64SLV O 190 0.567 0.317 1.514
64SLV H 191 0.524 0.402 1.487
64SLV H1 192 0.662 0.341 1.518
65SLV O 193 1.337 1.053 1.383
65SLV H 194 1.273 1.066 1.311
65SLV H1 195 1.418 1.019 1.335
66SLV O 196 0.176 0.556 1.571
66SLV H 197 0.115 0.544 1.495
66SLV H1 198 0.169 0.654 1.592
67SLV O 199 1.375 0.123 0.483
67SLV H 200 1.319 0.131 0.565
67SLV H1 201 1.319 0.061 0.429
68SLV O 202 0.289 0.765 1.174
68SLV H 203 0.369 0.822 1.188
68SLV H1 204 0.322 0.689 1.120
69SLV O 205 1.274 1.189 0.288
69SLV H 206 1.300 1.192 0.193
69SLV H1 207 1.350 1.228 0.338
70SLV O 208 0.975 0.407 1.224
70SLV H 209 0.951 0.422 1.131
70SLV H1 210 1.003 0.313 1.229
71SLV O 211 0.550 0.490 1.214
71SLV H 212 0.639 0.506 1.255
71SLV H1 213 0.491 0.508 1.292
72SLV O 214 0.614 1.483 0.396
72SLV H 215 0.523 1.500 0.433
72SLV H1 216 0.625 1.549 0.325
73SLV O 217 1.326 0.339 1.197
73SLV H 218 1.279 0.419 1.229
73SLV H1 219 1.264 0.265 1.221
74SLV O 220 0.505 1.263 1.139
74SLV H 221 0.439 1.221 1.078
74SLV H1 222 0.476 1.358 1.141
75SLV O 223 1.393 0.459 0.718
75SLV H 224 1.487 0.482 0.701
75SLV H1 225 1.400 0.377 0.774
76SLV O 226 1.104 0.330 0.237
76SLV H 227 1.199 0.335 0.262
76SLV H1 228 1.055 0.368 0.313
77SLV O 229 0.931 1.573 1.256
77SLV H 230 0.866 1.500 1.272
77SLV H1 231 0.925 1.590 1.159
78SLV O 232 0.457 0.907 0.811
78SLV H 233 0.552 0.932 0.813
78SLV H1 234 0.460 0.816 0.771
79SLV O 235 1.579 0.257 1.114
79SLV H 236 1.502 0.297 1.163
79SLV H1 237 0.011 0.212 1.182
80SLV O 238 1.121 1.241 0.589
80SLV H 239 1.101 1.176 0.662
80SLV H1 240 1.218 1.251 0.592
81SLV O 241 0.685 0.436 0.741
81SLV H 242 0.656 0.391 0.823
81SLV H1 243 0.729 0.364 0.691
82SLV O 244 0.483 0.649 0.709
82SLV H 245 0.560 0.600 0.669
82SLV H1 246 0.425 0.576 0.739
83SLV O 247 1.380 0.327 0.289
83SLV H 248 1.403 0.261 0.217
83SLV H1 249 1.390 0.271 0.370
84SLV O 250 1.613 1.398 0.685
84SLV H 251 1.544 1.455 0.728
84SLV H1 252 1.560 1.348 0.619
85SLV O 253 0.272 1.336 1.422
85SLV H 254 0.325 1.251 1.428
85SLV H1 255 0.322 1.396 1.482
86SLV O 256 1.440 1.601 0.752
86SLV H 257 1.416 0.049 0.816
86SLV H1 258 1.484 0.028 0.680
87SLV O 259 0.205 1.414 1.161
87SLV H 260 0.226 1.382 1.253
87SLV H1 261 0.277 1.480 1.146
88SLV O 262 1.570 1.589 1.266
88SLV H 263 1.477 1.614 1.249
88SLV H1 264 1.586 1.512 1.207
89SLV O 265 0.456 0.350 0.360
89SLV H 266 0.430 0.284 0.292
89SLV H1 267 0.451 0.436 0.311
90SLV O 268 0.452 1.549 1.148
90SLV H 269 0.435 1.615 1.221
90SLV H1 270 0.536 1.584 1.111
91SLV O 271 1.035 0.744 1.192
91SLV H 272 0.947 0.786 1.200
91SLV H1 273 1.048 0.696 1.278
92SLV O 274 1.212 0.540 0.521
92SLV H 275 1.265 0.529 0.440
92SLV H1 276 1.273 0.512 0.594
93SLV O 277 0.055 0.298 0.741
93SLV H 278 0.122 0.355 0.695
93SLV H1 279 0.074 0.208 0.704
94SLV O 280 1.508 0.750 1.536
94SLV H 281 1.476 0.672 1.589
94SLV H1 282 1.452 0.749 1.455
95SLV O 283 1.101 0.207 1.542
95SLV H 284 1.182 0.265 1.549
95SLV H1 285 1.089 0.174 0.011
96SLV O 286 1.545 1.382 0.002
96SLV H 287 1.595 1.305 0.040
96SLV H1 288 1.451 1.366 0.029
97SLV O 289 0.249 0.168 0.968
97SLV H 290 0.166 0.217 0.947
97SLV H1 291 0.237 0.146 1.065
98SLV O 292 1.550 0.968 1.221
98SLV H 293 1.581 1.041 1.163
98SLV H1 294 1.580 0.885 1.173
99SLV O 295 0.347 0.318 0.067
99SLV H 296 0.426 0.293 0.013
99SLV H1 297 0.368 0.410 0.096
100SLV O 298 0.772 0.512 1.384
100SLV H 299 0.858 0.483 1.343
100SLV H1 300 0.799 0.556 1.468
101URA C 301 1.001 1.134 1.184
101URA O 302 0.904 1.062 1.199
101URA N 303 0.982 1.268 1.152
101URA N1 304 1.122 1.080 1.143
101URA H 305 0.889 1.307 1.161
101URA H1 306 1.061 1.324 1.124
101URA H2 307 1.124 0.981 1.122
101URA H3 308 1.191 1.141 1.101
102URA C 309 0.825 0.251 0.476
102URA O 310 0.849 0.357 0.422
102URA N 311 0.913 0.145 0.461
102URA N1 312 0.693 0.213 0.493
102URA H 313 1.002 0.161 0.416
102URA H1 314 0.893 0.057 0.507
102URA H2 315 0.619 0.278 0.467
102URA H3 316 0.670 0.121 0.529
103URA C 317 0.809 0.916 1.509
103URA O 318 0.735 0.865 1.592
103URA N 319 0.944 0.884 1.507
103URA N1 320 0.779 1.044 1.463
103URA H 321 0.975 0.796 1.547
103URA H1 322 1.010 0.947 1.464
103URA H2 323 0.686 1.081 1.476
103URA H3 324 0.842 1.089 1.398
104URA C 325 1.539 0.966 0.252
104URA O 326 1.580 1.073 0.294
104URA N 327 1.478 0.963 0.128
104URA N1 328 1.606 0.851 0.288
104URA H 329 1.437 1.048 0.090
104URA H1 330 1.475 0.877 0.074
104URA H2 331 0.029 0.848 0.378
104URA H3 332 1.598 0.768 0.231
105URA C 333 0.821 0.466 0.100
105URA O 334 0.717 0.530 0.096
105URA N 335 0.940 0.528 0.066
105URA N1 336 0.818 0.330 0.075
105URA H 337 0.946 0.629 0.070
105URA H1 338 1.025 0.472 0.067
105URA H2 339 0.732 0.278 0.088
105URA H3 340 0.904 0.281 0.057
106URA C 341 0.799 0.777 0.906
106URA O 342 0.853 0.878 0.947
106URA N 343 0.812 0.743 0.772
106URA N1 344 0.682 0.733 0.966
106URA H 345 0.883 0.791 0.717
106URA H1 346 0.757 0.668 0.732
106URA H2 347 0.651 0.778 1.051
106URA H3 348 0.621 0.669 0.917
107URA C 349 0.984 0.919 0.438
107URA O 350 1.042 0.962 0.339
107URA N 351 0.856 0.966 0.467
107URA N1 352 1.006 0.787 0.475
107URA H 353 0.829 1.059 0.435
107URA H1 354 0.795 0.912 0.526
107URA H2 355 1.094 0.743 0.451
107URA H3 356 0.927 0.729 0.501
108URA C 357 0.804 1.476 0.729
108URA O 358 0.860 1.581 0.704
108URA N 359 0.737 1.462 0.850
108URA N1 360 0.857 1.357 0.682
108URA H 361 0.736 1.540 0.916
108URA H1 362 0.706 1.370 0.878
108URA H2 363 0.929 1.358 0.611
108URA H3 364 0.815 1.269 0.711
109URA C 365 1.417 0.821 0.607
109URA O 366 1.524 0.772 0.574
109URA N 367 1.355 0.915 0.526
109URA N1 368 1.389 0.833 0.742
109URA H 369 1.392 0.932 0.433
109URA H1 370 1.277 0.969 0.561
109URA H2 371 1.448 0.785 0.809
109URA H3 372 1.324 0.904 0.774
110URA C 373 0.688 0.161 1.094
110URA O 374 0.695 0.044 1.060
110URA N 375 0.583 0.238 1.047
110URA N1 376 0.732 0.196 1.221
110URA H 377 0.523 0.200 0.974
110URA H1 378 0.554 0.320 1.099
110URA H2 379 0.778 0.126 1.277
110URA H3 380 0.694 0.278 1.265
111URA C 381 1.024 0.365 0.838
111URA O 382 0.948 0.270 0.839
111URA N 383 1.155 0.348 0.879
111URA N1 384 1.002 0.470 0.751
111URA H 385 1.187 0.258 0.910
111URA H1 386 1.224 0.419 0.855
111URA H2 387 0.910 0.482 0.710
111URA H3 388 1.081 0.522 0.713
112URA C 389 0.185 0.559 0.510
112URA O 390 0.224 0.461 0.572
112URA N 391 0.062 0.553 0.446
112URA N1 392 0.223 0.685 0.553
112URA H 393 0.034 0.468 0.400
112URA H1 394 1.622 0.632 0.452
112URA H2 395 0.311 0.694 0.602
112URA H3 396 0.184 0.767 0.508
113URA C 397 0.447 1.024 0.469
113URA O 398 0.359 0.942 0.448
113URA N 399 0.414 1.145 0.529
113URA N1 400 0.553 1.031 0.380
113URA H 401 0.333 1.150 0.589
113URA H1 402 0.465 1.229 0.504
113URA H2 403 0.579 0.948 0.329
113URA H3 404 0.615 1.112 0.381
1.62280 1.62280 1.62280