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{
"id": "jvasp-104122",
"created_at": "2022-09-04T14:36:55.826551Z",
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"structure_string": "H16 C26 S2 O2\n1.0\n4.966982 0.078744 0.927856\n1.320505 9.426981 4.083804\n0.299246 0.015924 10.355113\nH C S O\n16 26 2 2\ndirect\n0.384817 0.978753 0.086497 H\n0.352157 0.839504 0.947183 H\n0.557109 0.496771 0.795379 H\n0.057099 -0.003228 0.295379 H\n0.103886 0.354102 0.216726 H\n0.603892 0.854103 0.716726 H\n0.963978 0.695920 0.362179 H\n0.463983 0.195916 0.862191 H\n0.852175 0.339504 0.447192 H\n0.273021 0.063744 0.730016 H\n0.133120 0.209202 0.071820 H\n0.633128 0.709205 0.571812 H\n0.679898 0.630616 0.929160 H\n0.179907 0.130616 0.429164 H\n0.884839 0.478755 0.586501 H\n0.773008 0.563742 0.230011 H\n0.047629 0.713801 0.091404 C\n0.118519 0.849527 0.576420 C\n0.618515 0.349527 0.076423 C\n0.437114 0.920692 0.193480 C\n0.937127 0.420692 0.693485 C\n0.755321 0.430982 0.811519 C\n0.481684 0.614462 0.994952 C\n0.255314 0.930983 0.311516 C\n0.799886 0.232503 0.505252 C\n0.299869 0.732502 0.005245 C\n0.547646 0.213801 0.591412 C\n0.981695 0.114462 0.494956 C\n0.820103 0.352580 0.950241 C\n0.474462 0.077318 0.667249 C\n0.416911 0.475718 0.073356 C\n0.916919 0.975718 0.573356 C\n0.189371 0.334539 0.712168 C\n0.689359 0.834539 0.212161 C\n0.974449 0.577316 0.167244 C\n0.077786 0.267349 0.965521 C\n0.577789 0.767351 0.465514 C\n0.159221 0.460420 0.158583 C\n0.659231 0.960420 0.658584 C\n0.262550 0.258688 0.848630 C\n0.762546 0.758690 0.348620 C\n0.320104 0.852581 0.450237 C\n0.118534 0.703159 0.722799 S\n0.618528 0.203162 0.222805 S\n0.368508 0.335684 0.590289 O\n0.868487 0.835681 0.090281 O\n",
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"formula_full": "H16 C26 S2 O2",
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{
"id": "jvasp-105534",
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"updated_at": "2022-09-04T14:36:51.679284Z",
"structure_string": "Ce1 B2 Ir2 Rh1\n1.0\n5.477139 0.006862 0.000000\n-2.731071 4.747668 0.000000\n0.000000 -0.000000 3.177711\nCe B Ir Rh\n1 2 2 1\ndirect\n0.500000 0.500000 -0.000000 Ce\n0.166976 0.833025 -0.000000 B\n0.833024 0.166975 -0.000000 B\n0.000000 0.500000 0.500000 Ir\n0.500000 -0.000000 0.500000 Ir\n0.000000 0.000000 0.500000 Rh\n",
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"elements": [
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],
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"formula_anonymous": "ABC2D2",
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"spacegroup": 65
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{
"id": "jvasp-103886",
"created_at": "2022-09-04T14:36:56.410173Z",
"updated_at": "2022-09-04T14:36:56.410193Z",
"structure_string": "Ti1 H6 C4 O4\n1.0\n4.932412 0.094216 -1.962445\n-1.130246 4.716674 -2.607193\n0.127970 0.210108 6.133743\nTi H C O\n1 6 4 4\ndirect\n0.522916 0.007834 0.251904 Ti\n0.873149 0.175562 0.728960 H\n-0.011366 0.874432 0.540331 H\n0.043751 0.187881 0.524713 H\n0.057335 0.585720 0.963244 H\n0.002120 0.914733 0.978942 H\n0.172805 0.698670 0.774700 H\n0.905878 0.056930 0.544820 C\n0.140047 0.763866 0.958812 C\n0.464551 0.548865 0.358202 C\n0.581284 0.442715 0.145589 C\n0.419538 0.370620 0.430948 O\n0.421443 0.790669 0.440573 O\n0.626311 0.191843 0.072866 O\n0.624380 0.602253 0.063202 O\n",
"nsites": 15,
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"elements": [
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"density_atomic": 0.10157566515690918,
"volume": 147.67316538689386,
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"formula_full": "Ti1 H6 C4 O4",
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"formula_anonymous": "AB4C4D6",
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{
"id": "jvasp-103987",
"created_at": "2022-09-04T14:36:47.864575Z",
"updated_at": "2022-09-04T14:36:47.864588Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.895308 -0.110980 -0.548034\n-0.890648 4.241458 -0.158020\n-0.685650 0.048134 17.528757\nCd H C O\n1 20 12 4\ndirect\n0.614107 0.113797 0.156907 Cd\n0.963574 0.745308 0.453534 H\n0.928595 0.259503 0.369656 H\n0.082989 0.248691 0.968052 H\n0.685435 0.233844 0.807528 H\n0.147030 0.266642 0.830881 H\n0.751443 0.214898 0.660595 H\n0.213306 0.264970 0.690251 H\n0.830789 0.222265 0.515759 H\n0.289244 0.263310 0.548982 H\n0.653860 0.307024 0.963944 H\n0.375021 0.266894 0.408631 H\n0.773496 0.763019 0.882951 H\n0.234076 0.787600 0.904380 H\n0.783935 0.727814 0.735638 H\n0.246754 0.780753 0.763527 H\n0.855780 0.724624 0.593118 H\n0.316713 0.776695 0.624010 H\n0.111517 0.783527 0.313412 H\n0.556806 0.813832 0.356604 H\n0.419560 0.780619 0.487196 H\n0.069141 0.628318 0.042120 C\n-0.069755 0.433703 0.965133 C\n0.972795 0.619068 0.893021 C\n0.944552 0.407345 0.819933 C\n0.995394 0.597543 0.748870 C\n0.003368 0.396522 0.676529 C\n0.187792 0.419826 0.393789 C\n0.084306 0.399586 0.534483 C\n0.165231 0.605441 0.467432 C\n0.306300 0.642379 0.332359 C\n0.361854 0.482696 0.259619 C\n0.066208 0.593798 0.607127 C\n-0.051378 0.537952 0.102193 O\n0.597719 0.624221 0.223321 O\n0.184916 0.197282 0.236673 O\n0.320256 0.878558 0.043720 O\n",
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{
"id": "jvasp-103805",
"created_at": "2022-09-04T14:36:41.257980Z",
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"structure_string": "H10 C12 S4 N2\n1.0\n5.205299 0.038452 -0.466141\n-2.632139 6.402841 -2.490116\n-0.040112 0.035340 9.070974\nH C S N\n10 12 4 2\ndirect\n0.891709 0.863493 0.913295 H\n0.391708 0.363493 0.413295 H\n0.955327 0.506465 0.297093 H\n0.455328 0.006466 0.797093 H\n0.775503 0.663834 0.108301 H\n0.275504 0.163835 0.608301 H\n0.563807 0.655044 0.820975 H\n0.063806 0.155043 0.320975 H\n0.378240 0.185979 0.087226 H\n0.878241 0.685979 0.587226 H\n0.418939 0.064168 0.293863 C\n0.918939 0.564168 0.793862 C\n0.277192 0.219911 0.306166 C\n0.777192 0.719911 0.806166 C\n0.639548 0.860320 0.605054 C\n0.139547 0.360320 0.105055 C\n0.391958 0.062900 0.574770 C\n0.961966 0.508052 0.923900 C\n0.891957 0.562899 0.074770 C\n0.486424 0.979942 0.675833 C\n0.986423 0.479941 0.175833 C\n0.461966 0.008052 0.423901 C\n0.029830 0.465491 0.626358 S\n0.529829 0.965490 0.126358 S\n0.152874 0.347368 0.910178 S\n0.652874 0.847368 0.410178 S\n0.273895 0.262069 0.161041 N\n0.773896 0.762069 0.661041 N\n",
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{
"id": "jvasp-104002",
"created_at": "2022-09-04T14:36:51.255872Z",
"updated_at": "2022-09-04T14:36:51.255887Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.301360 0.113928 0.526829\n1.627895 5.544948 1.589978\n-0.090953 -0.138611 7.186864\nSn H C F\n2 8 4 4\ndirect\n0.577490 0.622511 0.459462 Sn\n0.077490 0.122512 0.959462 Sn\n0.168221 0.462753 0.115120 H\n0.536285 0.327916 0.255191 H\n0.904442 0.205187 0.377837 H\n0.798447 0.585980 0.991927 H\n0.668222 0.962754 0.615120 H\n0.404443 0.705187 0.877836 H\n0.036283 0.827916 0.755190 H\n0.298445 0.085982 0.491926 H\n0.758113 0.364730 0.278771 C\n0.942646 0.429856 0.094220 C\n0.442649 0.929855 0.594219 C\n0.258115 0.864731 0.778771 C\n0.192203 0.856288 0.217849 F\n0.132342 0.542930 0.531197 F\n0.692202 0.356288 0.717849 F\n0.632341 0.042930 0.031197 F\n",
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"formula_full": "Sn2 H8 C4 F4",
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{
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"created_at": "2022-09-04T14:36:41.263510Z",
"updated_at": "2022-09-04T14:36:41.263532Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.452523 0.066254 0.491214\n1.379713 4.251248 0.586566\n0.226760 0.041525 7.595813\nZn H C O\n1 4 4 4\ndirect\n0.328251 0.829714 0.724747 Zn\n0.226370 0.124966 0.302973 H\n0.822151 0.990835 0.298837 H\n0.834698 0.668435 0.150655 H\n0.430433 0.534339 0.146549 H\n0.703785 0.324272 0.486884 C\n0.892176 0.208516 0.304068 C\n0.764632 0.450766 0.145437 C\n0.952945 0.335005 0.962621 C\n0.742440 0.118043 0.624097 O\n0.517696 0.618587 0.495915 O\n0.914234 0.541201 0.825400 O\n0.139033 0.040678 0.953604 O\n",
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{
"id": "jvasp-101885",
"created_at": "2022-09-04T14:36:55.491499Z",
"updated_at": "2022-09-04T14:36:55.491519Z",
"structure_string": "Sn1 H4 C3 O6\n1.0\n4.732252 0.076801 -0.250544\n-0.059077 5.380664 -1.591464\n0.016835 -0.204433 5.712492\nSn H C O\n1 4 3 6\ndirect\n0.294138 0.932431 0.074665 Sn\n0.765029 0.192556 0.729938 H\n0.468678 0.367452 0.657935 H\n0.397574 0.608250 0.289400 H\n0.245008 0.950670 0.645629 H\n0.844039 0.574608 0.821756 C\n0.787980 0.256591 0.388118 C\n0.697927 0.344043 0.652765 C\n0.355632 0.789372 0.352456 O\n0.191281 0.069389 0.808443 O\n0.113037 0.578815 0.839328 O\n0.705135 0.761793 0.953658 O\n0.596323 0.238966 0.216701 O\n0.045233 0.201966 0.347565 O\n",
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{
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"created_at": "2022-09-04T14:36:40.969024Z",
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"structure_string": "Ba2 Ca1 Bi1 O6\n1.0\n5.345110 -0.000000 3.086001\n1.781703 5.039418 3.086001\n-0.000000 -0.000000 6.172001\nBa Ca Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Bi\n0.757865 0.242135 0.242134 O\n0.242134 0.757866 0.757865 O\n0.242134 0.757866 0.242135 O\n0.757865 0.242135 0.757865 O\n0.242134 0.242135 0.757865 O\n0.757865 0.757866 0.242134 O\n",
"nsites": 10,
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{
"id": "jvasp-100419",
"created_at": "2022-09-04T14:36:40.773015Z",
"updated_at": "2022-09-04T14:36:40.773035Z",
"structure_string": "Cd2 Ge2 As2 P2\n1.0\n5.389969 0.013288 -4.482647\n-1.163459 5.212346 -4.541354\n0.007044 -0.013288 7.010410\nCd Ge As P\n2 2 2 2\ndirect\n0.866161 0.616162 0.250000 Cd\n0.633839 0.883840 0.750000 Cd\n0.372049 0.122050 0.250000 Ge\n0.127950 0.377951 0.750000 Ge\n0.250000 0.478538 0.228537 As\n0.750000 0.021463 0.271463 As\n0.465772 0.250000 0.715773 P\n0.034227 0.750000 0.784227 P\n",
"nsites": 8,
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],
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"density_atomic": 0.040643978712700625,
"volume": 196.83112365916386,
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"formula_full": "Cd2 Ge2 As2 P2",
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"spacegroup": 24
},
{
"id": "jvasp-104541",
"created_at": "2022-09-04T14:36:49.096995Z",
"updated_at": "2022-09-04T14:36:49.097016Z",
"structure_string": "Rb2 Li1 Al1 F6\n1.0\n4.958634 -0.000000 2.862869\n1.652878 4.675045 2.862869\n-0.000000 -0.000000 5.725737\nRb Li Al F\n2 1 1 6\ndirect\n0.750000 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.499999 0.500001 Li\n0.000000 0.000000 0.000000 Al\n0.771355 0.228644 0.228645 F\n0.228645 0.228644 0.771356 F\n0.228645 0.771355 0.771356 F\n0.228645 0.771355 0.228645 F\n0.771355 0.228644 0.771356 F\n0.771355 0.771355 0.228646 F\n",
"nsites": 10,
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"elements": [
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],
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"volume": 132.7331023457685,
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"formula_full": "Rb2 Li1 Al1 F6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-99544",
"created_at": "2022-09-04T14:36:40.039362Z",
"updated_at": "2022-09-04T14:36:40.039391Z",
"structure_string": "Tm2 Si2 Ru4 C2\n1.0\n5.904839 -0.012133 0.000000\n-4.710156 3.561137 0.000000\n-0.000000 -0.000000 7.113833\nTm Si Ru C\n2 2 4 2\ndirect\n0.545725 0.454276 0.250000 Tm\n0.454276 0.545726 0.750000 Tm\n0.267885 0.732116 0.250000 Si\n0.732116 0.267886 0.750000 Si\n0.837001 0.163000 0.055070 Ru\n0.163000 0.837002 0.944929 Ru\n0.163000 0.837002 0.555070 Ru\n0.837001 0.163000 0.444929 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"elements": [
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],
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"formula_anonymous": "ABCD2",
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"spacegroup": 63
}
]
}