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

2 years ago
system
432
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102URA C 309 1.163 1.095 0.855 -0.0715 -0.0814 -0.1259
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102URA H2 315 1.339 1.168 0.926 0.0642 -0.1793 0.1677
102URA H3 316 1.328 0.996 0.928 -0.2677 -0.0163 0.3696
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103URA O 318 1.491 0.391 1.035 -0.0454 0.0743 -0.3970
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103URA N1 320 1.375 0.554 0.933 -0.1490 0.1590 -0.2165
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103URA H2 323 1.459 0.597 0.897 -0.1720 0.5182 0.1539
103URA H3 324 1.284 0.591 0.909 -0.1620 -0.0452 -0.4773
104URA C 325 1.878 0.311 1.031 -0.0191 0.1170 0.0181
104URA O 326 1.907 0.428 1.015 -0.0328 0.0419 -0.1550
104URA N 327 1.939 0.233 1.128 0.1913 0.0707 -0.2670
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104URA H1 330 1.886 0.158 1.169 -0.3346 1.0934 0.9460
104URA H2 331 1.690 0.327 0.944 -0.2911 -0.2005 0.0806
104URA H3 332 1.731 0.165 0.998 0.1257 -0.1429 0.0467
105URA C 333 0.969 0.902 1.308 0.1816 0.1632 0.0383
105URA O 334 0.940 0.793 1.262 0.1200 0.1207 0.0731
105URA N 335 1.054 0.985 1.238 -0.1206 0.2198 -0.1045
105URA N1 336 0.875 0.966 1.387 0.0470 0.0902 0.0066
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105URA H1 338 1.048 1.085 1.249 -0.2955 0.2359 -0.3530
105URA H2 339 0.797 0.913 1.424 0.2648 -0.0076 0.3321
105URA H3 340 0.887 1.064 1.412 -0.4007 0.2678 -0.4535
106URA C 341 1.381 1.911 1.952 -0.2858 -0.0694 0.2275
106URA O 342 1.349 1.822 1.874 0.1360 0.0582 -0.0478
106URA N 343 1.487 1.894 2.039 -0.3264 0.1216 0.2573
106URA N1 344 1.355 2.042 1.918 -0.0802 0.0101 -0.0701
106URA H 345 1.526 1.801 2.053 -0.5595 0.0419 0.3850
106URA H1 346 1.539 1.976 2.070 -0.2452 0.1716 -0.0114
106URA H2 347 1.295 2.060 1.838 -0.4303 0.1355 0.2159
106URA H3 348 1.400 2.118 1.968 -0.8176 0.0694 0.5184
107URA C 349 0.635 0.464 1.252 0.0320 -0.0060 0.1057
107URA O 350 0.626 0.437 1.133 -0.0357 0.2666 -0.2006
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107URA N1 352 0.691 0.583 1.295 0.0970 -0.2795 0.4372
107URA H 353 0.550 0.289 1.323 -0.3926 -0.2126 -0.0026
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107URA H2 355 0.731 0.647 1.227 -0.4418 0.1944 0.5583
107URA H3 356 0.702 0.601 1.394 0.0439 -0.6950 0.5185
108URA C 357 0.312 0.675 0.485 -0.1751 -0.0793 0.0979
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108URA N 359 0.273 0.572 0.568 0.0174 0.0873 0.1367
108URA N1 360 0.283 0.803 0.531 0.4458 -0.0333 0.1489
108URA H 361 0.316 0.481 0.557 -0.0300 0.0158 0.5282
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108URA H2 363 0.317 0.883 0.479 0.1294 -0.1466 -0.2444
108URA H3 364 0.222 0.816 0.611 0.8934 -0.0309 0.4923
109URA C 365 1.047 0.320 0.239 0.0702 -0.1553 -0.0111
109URA O 366 1.085 0.430 0.204 0.1497 -0.1804 0.1159
109URA N 367 0.984 0.305 0.362 -0.4065 0.1290 -0.2385
109URA N1 368 1.008 0.229 0.142 -0.2052 -0.0393 -0.2293
109URA H 369 0.994 0.379 0.430 0.2330 -0.1154 -0.0658
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109URA H2 371 1.029 0.249 0.045 -0.2531 0.3376 -0.1611
109URA H3 372 0.945 0.153 0.166 0.6131 -0.6288 0.0533
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110AMK H1 375 0.641 0.097 1.099 0.1790 1.0294 -1.0146
110AMK H2 376 0.774 0.177 1.148 0.3291 -0.6334 1.3508
111AMK N 377 1.686 0.425 1.307 -0.1514 0.0311 -0.0246
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112AMK N 381 1.705 1.835 1.808 0.1597 0.1310 0.2069
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112AMK H1 383 1.742 1.917 1.760 0.2631 0.7060 1.2463
112AMK H2 384 1.606 1.855 1.824 0.2637 0.3384 0.6149
113AMK N 385 0.867 1.251 1.075 0.3087 0.0181 -0.3120
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114AMK N 389 1.196 0.645 1.281 0.0761 -0.2099 0.1840
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114AMK H2 392 1.125 0.683 1.218 0.4297 -0.0767 -0.1369
115AMK N 393 0.496 0.556 1.594 -0.0314 0.3072 0.1255
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115AMK H2 396 0.457 0.516 1.680 0.4253 -0.5084 -0.0466
116AMK N 397 1.288 0.432 0.538 0.3406 0.4197 -0.1120
116AMK H 398 1.362 0.390 0.595 0.3494 0.6112 0.0196
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116AMK H2 400 1.207 0.372 0.550 0.6457 -0.0844 -0.5553
117AMK N 401 1.552 1.804 0.274 -0.3153 0.4964 -0.2216
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117AMK H2 404 1.541 1.903 0.297 0.5699 0.5871 -0.1930
118AMK N 405 0.937 1.961 0.993 0.2237 -0.1339 0.1843
118AMK H 406 0.994 2.009 1.062 0.7312 -0.7753 0.2077
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119AMK N 409 1.677 1.496 1.332 -0.4740 0.3346 0.3235
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119AMK H2 412 1.633 1.560 1.398 -0.4789 0.4597 0.2001
120AMK N 413 2.041 1.154 1.934 0.1318 0.1413 0.1500
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121AMK N 417 1.647 0.446 0.365 -0.1518 -0.0437 -0.2435
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122AMK N 421 0.990 0.333 0.750 -0.1434 0.0430 0.3319
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124AMK N 429 1.773 0.535 0.691 -0.0601 -0.2447 -0.0573
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2.12280 2.12280 2.12280