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{
"id": "jvasp-22542",
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{
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"structure_string": "H8 C8 O8\n1.0\n7.055128 0.000000 0.000000\n0.000000 5.809733 0.000000\n0.000000 -0.000000 5.129838\nH C O\n8 8 8\ndirect\n0.817868 0.903422 0.474475 H\n0.682132 0.096578 0.974475 H\n0.182132 0.403422 0.525525 H\n0.317868 0.596577 0.025525 H\n0.182132 0.096578 0.525525 H\n0.317868 0.903422 0.025525 H\n0.817868 0.596577 0.474475 H\n0.682132 0.403422 0.974475 H\n0.975755 0.750000 0.162004 C\n0.311383 0.750000 0.149665 C\n0.524246 0.250000 0.662004 C\n0.188618 0.250000 0.649665 C\n0.024245 0.250000 0.837997 C\n0.688618 0.250000 0.850335 C\n0.475755 0.750000 0.337996 C\n0.811383 0.750000 0.350335 C\n0.638888 0.750000 0.198466 O\n0.467298 0.750000 0.575185 O\n0.861112 0.250000 0.698467 O\n0.032702 0.250000 0.075185 O\n0.361112 0.250000 0.801534 O\n0.532702 0.250000 0.424816 O\n0.138888 0.750000 0.301534 O\n0.967299 0.750000 0.924816 O\n",
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{
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"structure_string": "P1 Br5\n1.0\n6.468649 0.000000 0.000000\n0.000000 7.476774 0.000000\n0.000000 0.000000 8.064825\nP Br\n1 5\ndirect\n0.825357 0.000000 0.500000 P\n0.820655 0.000000 0.206058 Br\n0.652908 0.736138 0.500000 Br\n0.652908 0.263861 0.500000 Br\n0.171742 0.000000 0.500000 Br\n0.820655 0.000000 0.793942 Br\n",
"nsites": 6,
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{
"id": "jvasp-103927",
"created_at": "2022-09-04T14:36:40.651475Z",
"updated_at": "2022-09-04T14:36:40.651498Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.400044 0.026141 -0.398942\n2.131328 4.367010 0.426338\n0.020921 -0.153837 11.878440\nZn H C O\n1 14 9 4\ndirect\n0.649149 0.067287 0.836342 Zn\n0.147701 0.786205 0.433168 H\n0.809626 0.211050 0.209186 H\n0.485058 0.141282 0.139670 H\n0.556545 0.272746 0.391769 H\n0.220833 0.203593 0.331574 H\n0.805963 0.734764 0.367136 H\n0.285547 0.321695 0.578636 H\n0.815366 0.332291 0.012046 H\n0.612440 0.694501 0.062566 H\n0.375666 0.731656 0.242509 H\n0.050261 0.652853 0.180387 H\n0.933196 0.833866 0.631210 H\n0.572660 0.856108 0.549064 H\n0.926264 0.294490 0.513821 H\n0.281153 0.575448 0.958434 C\n0.588207 0.485996 0.046151 C\n0.556824 0.325009 0.158508 C\n0.306239 0.543447 0.228879 C\n0.032473 0.456551 0.530102 C\n0.060435 0.610288 0.416735 C\n0.811303 0.692718 0.601785 C\n0.704378 0.569054 0.703904 C\n0.298440 0.387120 0.344578 C\n0.260961 0.381346 0.895287 O\n0.547634 0.749899 0.773836 O\n0.759578 0.288510 0.712426 O\n0.040877 0.844761 0.955911 O\n",
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{
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"structure_string": "Li1 Al1 B1\n1.0\n3.951755 0.000000 0.000000\n-1.975878 3.422321 -0.000000\n0.000000 0.000000 2.999173\nLi Al B\n1 1 1\ndirect\n0.666668 0.333333 0.000000 Li\n0.000000 0.000000 0.000000 Al\n0.333334 0.666666 0.000000 B\n",
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{
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"structure_string": "Na2 H2 S2\n1.0\n0.000000 3.898515 -0.002543\n4.464690 0.000000 0.000000\n0.000000 -1.026922 -5.842619\nNa H S\n2 2 2\ndirect\n0.763589 0.750000 0.232714 Na\n0.236412 0.250000 0.767285 Na\n0.446664 0.750000 0.605290 H\n0.553338 0.250000 0.394709 H\n0.756234 0.750000 0.749207 S\n0.243768 0.250000 0.250792 S\n",
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{
"id": "jvasp-23958",
"created_at": "2022-09-04T14:37:45.770533Z",
"updated_at": "2022-09-04T14:37:45.770561Z",
"structure_string": "P2 H12 N2 O8\n1.0\n6.082346 -0.059194 -2.215077\n-3.084598 5.311953 -2.042892\n-0.034373 0.059194 6.473045\nP H N O\n2 12 2 8\ndirect\n0.500000 0.750000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.101715 0.726715 0.125000 H\n0.898286 0.023285 0.625000 H\n0.601715 0.874999 0.976714 H\n0.132865 0.595000 0.691946 H\n0.367135 0.212135 0.809081 H\n0.096946 0.537864 0.404999 H\n0.398285 0.375000 0.273285 H\n0.632866 0.441947 0.845000 H\n0.903055 0.308053 0.440918 H\n0.596947 0.154999 0.787864 H\n0.403054 0.190918 0.558052 H\n0.867136 0.559082 0.462135 H\n0.500001 0.250000 0.749999 N\n-0.000000 0.499999 0.499999 N\n0.936285 0.735594 0.973573 O\n0.436285 0.723573 0.985594 O\n0.063716 0.037289 0.799310 O\n0.762022 0.026426 0.962709 O\n0.237979 0.200689 0.264405 O\n0.262021 0.712710 0.276425 O\n0.737979 0.014405 0.450688 O\n0.563716 0.549311 0.287289 O\n",
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{
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"created_at": "2022-09-04T14:36:05.714844Z",
"updated_at": "2022-09-04T14:36:05.714869Z",
"structure_string": "K1 Sr1 Mg6\n1.0\n7.179241 0.231739 0.000000\n-3.388928 6.333274 0.000000\n0.000000 0.000000 5.347026\nK Sr Mg\n1 1 6\ndirect\n0.099959 0.400041 0.250000 K\n0.402042 0.097958 0.750001 Sr\n0.042535 0.877463 0.250000 Mg\n0.622537 0.457464 0.250000 Mg\n0.589261 0.910738 0.250000 Mg\n0.465170 0.625800 0.750001 Mg\n0.874200 0.034830 0.750001 Mg\n0.904296 0.595703 0.750001 Mg\n",
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{
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"created_at": "2022-09-04T14:38:42.478978Z",
"updated_at": "2022-09-04T14:38:42.479011Z",
"structure_string": "Mg1 Cl3\n1.0\n5.544409 0.567568 -0.125001\n-4.976611 -4.188843 0.348191\n-0.669328 -0.524660 -5.768429\nMg Cl\n1 3\ndirect\n0.873361 0.243885 0.611301 Mg\n-0.124946 0.249222 0.002267 Cl\n0.124944 0.761000 0.456684 Cl\n0.616783 0.733518 0.487021 Cl\n",
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{
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"structure_string": "Mg2 Be26\n1.0\n6.179293 -0.000000 3.567616\n2.059764 5.825894 3.567616\n-0.000000 -0.000000 7.135234\nMg Be\n2 26\ndirect\n0.749999 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.934494 0.289876 0.710124 Be\n0.710123 0.065505 0.934495 Be\n0.065505 0.710123 0.289877 Be\n0.210123 0.434495 0.565505 Be\n0.434495 0.565505 0.210124 Be\n0.565505 0.210123 0.434495 Be\n0.210123 0.565505 0.789877 Be\n0.210123 0.789876 0.434496 Be\n0.789876 0.565505 0.434496 Be\n0.289876 0.710123 0.934495 Be\n0.289876 0.065505 0.710123 Be\n0.065505 0.934494 0.710124 Be\n0.000000 0.000000 0.000000 Be\n0.710123 0.289876 0.065506 Be\n0.934494 0.065505 0.289877 Be\n0.065505 0.289876 0.934495 Be\n0.789876 0.434495 0.210124 Be\n0.434494 0.789876 0.565506 Be\n0.434495 0.210123 0.789877 Be\n0.565504 0.789876 0.210125 Be\n0.789876 0.210123 0.565506 Be\n0.565504 0.434495 0.789877 Be\n0.289876 0.934494 0.065506 Be\n0.499999 0.500000 0.500001 Be\n0.934494 0.710123 0.065506 Be\n0.710123 0.934494 0.289878 Be\n",
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{
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"structure_string": "Zn1 H14 C9 O4\n1.0\n4.128380 -0.167011 -0.413419\n-1.313663 4.258081 -0.196652\n0.134124 -0.130247 13.161716\nZn H C O\n1 14 9 4\ndirect\n0.386660 0.916156 0.172842 Zn\n0.090079 0.241708 0.606726 H\n0.892912 0.690996 0.898585 H\n0.472576 0.621802 0.840979 H\n0.072784 0.733097 0.704707 H\n0.636869 0.641381 0.658604 H\n0.647710 0.128535 0.567112 H\n0.190343 0.728956 0.507739 H\n0.711486 0.160748 0.970143 H\n0.299737 0.065520 0.906556 H\n0.926685 0.221500 0.790942 H\n0.495290 0.126055 0.740930 H\n0.216189 0.240383 0.414703 H\n0.763289 0.083064 0.390761 H\n0.744793 0.616806 0.471766 H\n0.409111 0.396911 0.036753 C\n0.520121 0.268029 0.942212 C\n0.658363 0.502403 0.863601 C\n0.728940 0.328650 0.768902 C\n0.953664 0.521486 0.491768 C\n0.881878 0.338248 0.586649 C\n0.982955 0.305131 0.400422 C\n-0.002586 0.457728 0.300434 C\n0.834033 0.532931 0.680105 C\n0.514892 0.698528 0.057802 O\n0.779668 0.327944 0.224264 O\n0.239630 0.726815 0.297943 O\n0.212630 0.203252 0.090622 O\n",
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}