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

2 years ago
system
404
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102URA C 309 0.592 0.216 0.172 -0.3864 0.4410 0.4703
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102URA H2 315 0.679 0.387 0.095 0.0995 1.1454 0.3499
102URA H3 316 0.511 0.406 0.141 0.0067 0.2883 -0.3582
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104URA N 327 1.156 1.143 0.652 -0.7652 0.2214 -0.2756
104URA N1 328 1.069 1.353 0.648 -0.2004 -0.1213 -0.5813
104URA H 329 1.116 1.135 0.741 2.7716 1.6936 0.3355
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104URA H2 331 1.089 1.443 0.608 0.4576 0.8979 -1.4011
104URA H3 332 1.026 1.337 0.738 1.2584 -0.7813 -1.8809
105URA C 333 1.170 0.507 1.090 -0.1563 -0.1033 -0.1259
105URA O 334 1.185 0.443 1.193 0.3685 -0.4184 0.4605
105URA N 335 1.277 0.551 1.012 0.5455 0.2690 0.4241
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105URA H2 339 1.013 0.619 1.175 2.2182 0.4836 2.2968
105URA H3 340 1.056 0.663 1.013 0.6419 -0.7687 0.0691
106URA C 341 1.547 0.638 0.747 0.0318 -0.1623 0.0496
106URA O 342 1.664 0.607 0.727 0.2810 -0.2353 0.9946
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106URA H3 348 1.355 0.585 0.687 0.0703 -0.4324 -2.0739
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107URA H3 356 0.811 1.114 0.965 -1.9654 0.1240 0.0198
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108URA H3 364 0.605 1.237 0.029 -1.7516 0.4743 -0.9638
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109URA H3 372 1.184 1.036 0.198 1.0058 -1.0346 0.2364
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110URA H2 379 1.532 0.568 1.352 -0.6715 0.8997 0.3982
110URA H3 380 1.490 0.496 1.190 -1.4154 -0.9138 2.4830
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111URA N 383 1.689 1.117 1.189 0.2505 0.0396 -0.1019
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111URA H2 387 1.475 1.220 0.967 0.6357 2.6578 -0.4358
111URA H3 388 1.601 1.310 1.053 2.2663 0.3711 -0.2936
112URA C 389 0.897 0.923 0.546 -0.1194 -0.3822 0.5688
112URA O 390 0.928 0.922 0.665 -0.8684 -0.3220 0.4889
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112URA H3 396 0.806 0.742 0.543 -0.9497 1.5959 0.5355
113URA C 397 1.597 1.312 0.623 0.5194 0.0659 -0.5071
113URA O 398 1.610 1.211 0.689 -0.1058 -0.4928 -0.3073
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113URA H2 403 1.487 1.497 0.624 0.2406 -0.0114 1.0128
113URA H3 404 1.436 1.377 0.744 0.3068 3.2607 0.6784
1.60651 1.60651 1.60651