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{
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{
"id": "jvasp-114493",
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"structure_string": "Cr1 B1 O2\n1.0\n2.458586 0.000000 -0.000000\n0.000000 2.458586 0.000000\n-0.000000 0.000000 5.250838\nCr B O\n1 1 2\ndirect\n0.500000 0.500000 0.411063 Cr\n0.000000 0.000000 0.921318 B\n0.000000 0.000000 0.662205 O\n0.500000 0.500000 0.015415 O\n",
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{
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"structure_string": "Mn3 B4\n1.0\n2.874487 -0.000000 -0.643967\n-0.149947 2.909237 -0.669321\n-0.019782 -0.006750 6.649127\nMn B\n3 4\ndirect\n0.184661 0.184650 0.369322 Mn\n0.815340 0.815351 0.630678 Mn\n0.500001 -0.000000 -0.000000 Mn\n0.932391 0.432395 0.864779 B\n0.067610 0.567606 0.135221 B\n0.356480 0.356487 0.712961 B\n0.643520 0.643514 0.287039 B\n",
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{
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"structure_string": "Li2 H1 N1\n1.0\n-1.765201 2.719085 1.653586\n1.765201 -2.719085 1.653586\n1.765201 2.719085 -1.653586\nLi H N\n2 1 1\ndirect\n0.201963 0.490371 0.711590 Li\n0.778783 0.490373 0.288409 Li\n0.743489 0.743489 0.000000 H\n0.055769 0.055769 -0.000000 N\n",
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{
"id": "jvasp-101924",
"created_at": "2022-09-04T14:36:55.099568Z",
"updated_at": "2022-09-04T14:36:55.099601Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n3.889253 -0.091469 -0.019534\n2.102758 4.167036 1.065374\n-0.737315 0.032225 15.011696\nZn H C O\n1 16 10 4\ndirect\n0.699303 0.079813 0.833395 Zn\n0.047030 0.679718 0.473870 H\n0.977504 0.610551 0.053639 H\n0.327891 0.749366 0.046352 H\n0.252371 0.437299 0.236105 H\n0.624280 0.545974 0.211363 H\n0.572989 0.249484 0.410281 H\n-0.053297 0.347261 0.378383 H\n0.930693 0.043712 0.581761 H\n0.306838 0.130965 0.545324 H\n0.462888 0.060581 0.131866 H\n0.840035 0.162710 0.110291 H\n0.733017 0.874827 0.305775 H\n0.108637 0.970682 0.275247 H\n0.387724 0.465461 0.640154 H\n0.759460 0.537516 0.597694 H\n0.420901 0.769975 0.438480 H\n0.332517 0.477127 0.951850 C\n0.282575 0.536187 0.046794 C\n0.545049 0.257464 0.126190 C\n0.544848 0.346659 0.218308 C\n0.822151 0.068961 0.296211 C\n0.204348 0.945416 0.555283 C\n0.142529 0.870244 0.463185 C\n0.491914 0.649289 0.625920 C\n0.617867 0.690363 0.717526 C\n0.856774 0.153558 0.388022 C\n0.207756 0.712235 0.882252 O\n0.813658 0.444673 0.782039 O\n0.535112 0.972364 0.724474 O\n0.512059 0.189432 0.946540 O\n",
"nsites": 31,
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],
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"formula_full": "Zn1 H16 C10 O4",
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{
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"created_at": "2022-09-04T14:36:12.941395Z",
"updated_at": "2022-09-04T14:36:12.941420Z",
"structure_string": "B4 N4\n1.0\n3.205293 0.008235 0.000166\n-1.168741 -4.189713 -0.000117\n-1.602401 -0.004050 -4.732010\nB N\n4 4\ndirect\n0.566122 0.000113 0.131464 B\n0.434658 0.500113 0.868536 B\n0.564544 0.491828 0.386491 B\n0.178053 0.991827 0.613509 B\n0.777722 0.840341 0.391047 N\n0.386678 0.340342 0.608952 N\n0.510712 0.321316 0.131402 N\n0.379309 0.821313 0.868598 N\n",
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{
"id": "jvasp-8039",
"created_at": "2022-09-04T14:36:38.062456Z",
"updated_at": "2022-09-04T14:36:38.062471Z",
"structure_string": "B4 N4\n1.0\n3.031064 -0.000500 1.042532\n1.115823 4.186534 0.383787\n-0.023508 -0.000250 4.995881\nB N\n4 4\ndirect\n0.566125 0.999813 0.868531 B\n0.434656 0.499813 0.131471 B\n0.564532 0.508096 0.613511 B\n0.178043 0.008096 0.386490 B\n0.777724 0.159583 0.608946 N\n0.386669 0.659582 0.391055 N\n0.510721 0.678605 0.868598 N\n0.379321 0.178606 0.131402 N\n",
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"volume": 63.501388468074914,
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},
{
"id": "jvasp-63657",
"created_at": "2022-09-04T14:35:54.636080Z",
"updated_at": "2022-09-04T14:35:54.636096Z",
"structure_string": "B4 N4\n1.0\n3.205457 0.007868 0.001653\n1.169060 4.189602 -0.001573\n1.600156 0.006467 4.732735\nB N\n4 4\ndirect\n0.566996 0.999842 0.868535 B\n0.435518 0.499841 0.131464 B\n0.565445 0.508118 0.613500 B\n0.178931 0.008115 0.386497 B\n0.778633 0.159606 0.608950 N\n0.387557 0.659601 0.391053 N\n0.511581 0.678640 0.868593 N\n0.380149 0.178641 0.131403 N\n",
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{
"id": "jvasp-45977",
"created_at": "2022-09-04T14:38:10.273447Z",
"updated_at": "2022-09-04T14:38:10.273471Z",
"structure_string": "Be6 H12\n1.0\n-4.518104 2.061431 3.837319\n4.518104 -2.061431 3.837319\n4.518104 2.061431 -3.837319\nBe H\n6 12\ndirect\n0.750000 0.750000 0.000000 Be\n0.250000 0.250000 0.000000 Be\n0.124611 0.168068 0.292679 Be\n0.375389 0.668069 0.043457 Be\n0.624611 0.331931 0.956543 Be\n0.875389 0.831931 0.707320 Be\n0.073389 0.936204 0.313455 H\n0.622749 0.759933 0.686545 H\n0.219901 0.809801 0.029702 H\n0.280099 0.309801 0.589900 H\n0.780100 0.190199 0.970297 H\n0.926611 0.063796 0.686545 H\n0.377251 0.240066 0.313455 H\n0.122749 0.436204 0.862815 H\n0.877251 0.563796 0.137185 H\n0.573389 0.259934 0.137185 H\n0.719900 0.690199 0.410100 H\n0.426611 0.740066 0.862815 H\n",
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},
{
"id": "jvasp-30217",
"created_at": "2022-09-04T14:37:28.052751Z",
"updated_at": "2022-09-04T14:37:28.052778Z",
"structure_string": "Ga2 H10 N4 F4\n1.0\n-0.000000 5.909071 0.000000\n-5.422027 2.954535 -0.165196\n0.140043 0.000000 4.962544\nGa H N F\n2 10 4 4\ndirect\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.888656 0.222687 0.570030 H\n0.952037 0.390014 0.795043 H\n0.365325 0.269349 0.923232 H\n0.270883 0.458235 0.656164 H\n0.657950 0.390014 0.795043 H\n0.634675 0.730652 0.076766 H\n0.342050 0.609987 0.204956 H\n0.047964 0.609987 0.204956 H\n0.111344 0.777314 0.429969 H\n0.729117 0.541766 0.343835 H\n0.642025 0.715952 0.280066 N\n0.144560 0.710880 0.231360 N\n0.855440 0.289121 0.768638 N\n0.357975 0.284049 0.719932 N\n0.157906 0.157442 0.241453 F\n0.315348 0.842559 0.758545 F\n0.842094 0.842559 0.758545 F\n0.684652 0.157442 0.241453 F\n",
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],
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"formula_full": "Ga2 H10 N4 F4",
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{
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"created_at": "2022-09-04T14:38:44.205995Z",
"updated_at": "2022-09-04T14:38:44.206022Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.907098 -0.070667 -0.045692\n-1.063459 4.351733 -0.306983\n0.214205 0.023305 15.949988\nCd H C O\n1 18 11 4\ndirect\n0.763489 0.892583 0.158320 Cd\n0.909597 0.554569 0.482872 H\n0.902642 0.087467 0.386064 H\n0.640606 -0.003602 0.883056 H\n0.449308 0.008576 0.694484 H\n0.878926 0.021807 0.730430 H\n0.668236 0.036278 0.541780 H\n0.095526 0.044334 0.578561 H\n0.334213 0.559524 0.520024 H\n0.217264 0.991530 0.842931 H\n0.253190 0.500275 0.931830 H\n0.646704 0.455831 0.978531 H\n0.466300 0.501945 0.782350 H\n0.890952 0.507796 0.820205 H\n0.679022 0.520000 0.632277 H\n0.108838 0.533679 0.668074 H\n0.176405 0.600264 0.330057 H\n0.579091 0.616905 0.380217 H\n0.313328 0.070703 0.427712 H\n0.087322 0.230352 0.074518 C\n0.401267 0.330410 0.945039 C\n0.470196 0.145369 0.866495 C\n0.638233 0.351620 0.797096 C\n0.701696 0.168408 0.716504 C\n0.152991 0.231328 0.413998 C\n0.920578 0.193303 0.564866 C\n0.082699 0.403523 0.495932 C\n0.343145 0.454905 0.350856 C\n0.467087 0.308808 0.272076 C\n0.856732 0.373458 0.645957 C\n0.185368 0.108962 0.000376 O\n0.709668 0.470691 0.228827 O\n0.338796 0.020544 0.251669 O\n0.192809 0.512051 0.092631 O\n",
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},
{
"id": "jvasp-112196",
"created_at": "2022-09-04T14:38:45.813416Z",
"updated_at": "2022-09-04T14:38:45.813427Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.019901 0.110565 0.402712\n0.895008 4.249393 0.273169\n-0.085899 0.083105 13.094470\nCd H C O\n1 14 9 4\ndirect\n0.960363 0.093518 0.813894 Cd\n0.548927 0.171730 0.451171 H\n0.224701 0.769371 0.169128 H\n0.661677 0.718288 0.126766 H\n0.403143 0.715105 0.362869 H\n0.832440 0.666244 0.313927 H\n0.970108 0.116009 0.395295 H\n0.030929 0.591384 0.489706 H\n0.207748 0.271967 0.084499 H\n0.645560 0.206396 0.046651 H\n0.358022 0.243746 0.268261 H\n0.790333 0.186311 0.222931 H\n0.403944 0.819866 0.547618 H\n0.402274 0.461027 0.619053 H\n0.011441 0.244826 0.565270 H\n0.325087 0.570972 0.961015 C\n0.415006 0.394601 0.062229 C\n0.461366 0.589461 0.150586 C\n0.560537 0.371320 0.245060 C\n0.859995 0.437161 0.518287 C\n0.750461 0.297731 0.425972 C\n0.565220 0.619682 0.588556 C\n0.675341 0.743007 0.681683 C\n0.632968 0.535628 0.337405 C\n0.110337 0.841502 0.963044 O\n0.936344 0.588205 0.725935 O\n0.510644 0.013307 0.714537 O\n0.450052 0.438584 0.877841 O\n",
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],
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"formula_full": "Cd1 H14 C9 O4",
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{
"id": "jvasp-112136",
"created_at": "2022-09-04T14:38:44.870649Z",
"updated_at": "2022-09-04T14:38:44.870682Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.371457 -0.014054 -0.030291\n-2.071438 4.366397 -0.595797\n-0.113023 -0.312230 14.219866\nZn H C O\n1 18 11 4\ndirect\n0.270029 0.768199 0.838084 Zn\n0.440913 0.922785 0.548663 H\n0.911631 0.458032 0.582178 H\n0.070849 0.702428 0.057027 H\n0.162666 0.028185 0.260183 H\n0.457895 0.897329 0.214511 H\n0.543147 0.249879 0.418340 H\n0.826092 0.106054 0.371349 H\n0.724197 0.781799 0.500985 H\n0.753285 0.792891 0.107870 H\n0.361304 0.207543 0.080883 H\n0.670425 0.152239 0.014712 H\n0.710287 0.474272 0.234080 H\n0.008219 0.357469 0.182431 H\n0.069622 0.712102 0.391068 H\n0.353808 0.568970 0.344527 H\n0.090988 -0.033839 0.648938 H\n0.325121 0.368032 0.690253 H\n0.191008 0.327557 0.524885 H\n0.406398 0.367952 0.950098 C\n0.572050 0.322488 0.037247 C\n0.844109 0.612960 0.096770 C\n0.937008 0.551052 0.193355 C\n0.225885 0.829886 0.252829 C\n0.969542 0.257505 0.567447 C\n0.596443 0.045997 0.410652 C\n0.669644 0.985046 0.509267 C\n0.074828 0.186864 0.661942 C\n0.822695 0.166113 0.735356 C\n0.299567 0.772362 0.351907 C\n0.459492 0.642402 0.942259 O\n0.841959 0.409052 0.788100 O\n0.584358 0.898715 0.737791 O\n0.206462 0.133727 0.890995 O\n",
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"elements": [
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],
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"volume": 270.1592720025909,
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"formula_full": "Zn1 H18 C11 O4",
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}
]
}