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{
"id": "jvasp-29170",
"created_at": "2022-09-04T14:38:13.484130Z",
"updated_at": "2022-09-04T14:38:13.484155Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292715 0.000000 0.000000\n-1.646357 2.852108 -0.003825\n0.000000 -0.041987 31.362417\nMo W Se S\n2 2 6 2\ndirect\n0.338669 0.677338 0.064362 Mo\n0.323379 0.646759 0.479645 Mo\n0.666324 0.332649 0.275823 W\n0.671640 0.343281 0.683089 W\n0.333960 0.667924 0.329869 Se\n0.339311 0.678626 0.737093 Se\n0.671734 0.343470 0.010667 Se\n0.672290 0.344585 0.118123 Se\n0.332075 0.664153 0.221764 Se\n0.337174 0.674351 0.629031 Se\n0.655805 0.311610 0.430691 S\n0.657625 0.315251 0.528594 S\n",
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{
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"structure_string": "V4 O4 F12\n1.0\n5.633924 0.077047 0.010981\n2.438971 6.899327 0.605030\n2.501046 1.638218 6.707326\nV O F\n4 4 12\ndirect\n0.246927 0.223347 0.223304 V\n0.811879 0.723631 0.723669 V\n0.566786 0.469724 0.469736 V\n0.052269 0.973701 0.973691 V\n0.135641 0.119428 0.119403 O\n0.347552 0.876175 0.876157 O\n0.866265 0.369140 0.369119 O\n0.113797 0.633747 0.633771 O\n0.734963 0.548637 0.971170 F\n0.382699 0.381252 0.381228 F\n0.866264 0.876942 0.876954 F\n0.587577 0.136976 0.136904 F\n0.498156 0.302357 0.721672 F\n0.225459 0.475933 0.055821 F\n0.653213 0.617559 0.617650 F\n0.735053 0.971115 0.548655 F\n0.225377 0.055864 0.475891 F\n0.975899 0.800643 0.222152 F\n0.498244 0.721685 0.302428 F\n-0.024026 0.222154 0.800633 F\n",
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"elements": [
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{
"id": "jvasp-51684",
"created_at": "2022-09-04T14:38:13.414150Z",
"updated_at": "2022-09-04T14:38:13.414176Z",
"structure_string": "K6 H10 Pd2\n1.0\n7.317002 0.000000 0.000000\n0.000000 7.317002 0.000000\n-0.000000 0.000000 5.785708\nK H Pd\n6 10 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.183644 0.683644 0.500000 K\n0.816356 0.316356 0.500000 K\n0.683644 0.816356 0.500000 K\n0.316356 0.183644 0.500000 K\n0.114986 0.385014 0.200753 H\n0.885014 0.614986 0.200753 H\n0.614986 0.114986 0.200753 H\n0.385014 0.885014 0.200753 H\n0.885014 0.614986 0.799247 H\n0.614986 0.114986 0.799247 H\n0.385014 0.885014 0.799247 H\n0.500000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.500000 H\n0.114986 0.385014 0.799247 Pd\n0.000000 0.500000 0.000000 Pd\n",
"nsites": 18,
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"elements": [
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],
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"volume": 309.7582334513368,
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"formula_anonymous": "AB3C5",
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},
{
"id": "jvasp-44387",
"created_at": "2022-09-04T14:38:13.470826Z",
"updated_at": "2022-09-04T14:38:13.470852Z",
"structure_string": "Li4 Co3 Ni5 O16\n1.0\n5.631727 -0.000964 0.007344\n-2.809737 -4.880713 -0.008602\n-0.015812 -0.006299 -9.151922\nLi Co Ni O\n4 3 5 16\ndirect\n0.331285 0.668748 0.100320 Li\n0.999854 0.000115 0.003847 Li\n0.002904 -0.002829 0.504561 Li\n0.666255 0.333751 0.601068 Li\n0.659873 0.829278 0.787110 Co\n0.170706 0.340111 0.787111 Co\n0.829720 0.170337 0.286269 Co\n0.338000 0.170468 0.285719 Ni\n0.829591 0.662061 0.285721 Ni\n0.667056 0.332953 0.010617 Ni\n0.168892 0.831094 0.786390 Ni\n0.334310 0.665721 0.512253 Ni\n0.836544 0.675465 0.902334 O\n0.666021 0.334040 0.388937 O\n0.520522 0.039046 0.161173 O\n0.960995 0.479526 0.161171 O\n0.164944 0.835119 0.400900 O\n0.837982 0.162010 0.899817 O\n0.038800 0.518206 0.661047 O\n0.481771 0.518203 0.664306 O\n0.161057 0.323053 0.402496 O\n-0.000619 0.000676 0.192745 O\n-0.000631 0.000600 0.692537 O\n0.332725 0.667273 0.890574 O\n0.518437 0.481619 0.157235 O\n0.677010 0.839006 0.402501 O\n0.481781 0.961199 0.661053 O\n0.324510 0.163439 0.902344 O\n",
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"density_atomic": 0.1112959456201244,
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"formula_full": "Li4 Co3 Ni5 O16",
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{
"id": "jvasp-42946",
"created_at": "2022-09-04T14:38:13.535934Z",
"updated_at": "2022-09-04T14:38:13.535960Z",
"structure_string": "Li4 Ti3 V3 Cr2 O16\n1.0\n5.830139 -0.000792 0.000540\n-2.914414 5.053909 0.002804\n-0.000963 -0.016588 9.521066\nLi Ti V Cr O\n4 3 3 2 16\ndirect\n0.669004 0.338023 0.893798 Li\n0.996468 0.992963 0.993911 Li\n-0.001945 -0.003875 0.498044 Li\n0.335061 0.670157 0.394016 Li\n0.340722 0.175861 0.215787 Ti\n0.835037 0.175783 0.215799 Ti\n0.166446 0.332904 0.717526 Ti\n0.650719 0.829839 0.709809 V\n0.179101 0.829837 0.709810 V\n0.830960 0.661887 0.208741 V\n0.669518 0.339053 0.487480 Cr\n0.334491 0.669004 0.984106 Cr\n0.164793 0.329619 0.100445 O\n0.163555 0.832284 0.103053 O\n0.328485 0.656985 0.596596 O\n0.479082 0.519627 0.840998 O\n0.040527 0.519630 0.841000 O\n0.835915 0.671847 0.604198 O\n0.962743 0.483419 0.340873 O\n0.521343 0.042718 0.340681 O\n0.832177 0.165901 0.601341 O\n-0.003481 -0.006938 0.809809 O\n0.001992 0.003993 0.313685 O\n0.661820 0.323647 0.099380 O\n0.482112 0.964242 0.841684 O\n0.333707 0.165900 0.601341 O\n0.520662 0.483431 0.340874 O\n0.668709 0.832264 0.103055 O\n",
"nsites": 28,
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],
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"density": 4.050010166506657,
"density_atomic": 0.09981589086952763,
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"formula_full": "Li4 Ti3 V3 Cr2 O16",
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{
"id": "jvasp-10734",
"created_at": "2022-09-04T14:38:14.427411Z",
"updated_at": "2022-09-04T14:38:14.427427Z",
"structure_string": "Ca1 Sb4 O8\n1.0\n3.250893 -0.000038 -0.000081\n-1.625261 7.964010 -0.052142\n-1.625178 -2.421378 7.727750\nCa Sb O\n1 4 8\ndirect\n0.522871 0.106278 0.939587 Ca\n0.739423 0.136644 0.342323 Sb\n0.620934 0.499349 0.742650 Sb\n0.335704 0.496293 0.175252 Sb\n0.188309 0.830594 0.546186 Sb\n0.532796 0.644665 0.421066 O\n0.794447 0.351401 0.237618 O\n0.165003 0.642799 0.687348 O\n0.410694 0.301887 0.519632 O\n0.113369 0.070316 0.156525 O\n0.133642 0.325948 0.941463 O\n0.835312 0.940244 0.730537 O\n0.879359 0.629686 0.129171 O\n",
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"elements": [
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],
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"formula_full": "Ca1 Sb4 O8",
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{
"id": "jvasp-46519",
"created_at": "2022-09-04T14:38:15.141367Z",
"updated_at": "2022-09-04T14:38:15.141398Z",
"structure_string": "Li1 Mn4 O8\n1.0\n2.881545 0.001027 0.000690\n-1.438026 -6.926490 -0.276630\n-1.439314 -0.105472 -6.666195\nLi Mn O\n1 4 8\ndirect\n-0.016871 -0.057907 -0.041285 Li\n0.392387 0.533945 0.185243 Mn\n0.202549 0.824859 0.514691 Mn\n0.870748 0.185134 0.490792 Mn\n0.680795 0.474762 0.821256 Mn\n0.878879 0.662483 0.029738 O\n0.581673 0.737881 0.359904 O\n0.836657 0.945461 0.662285 O\n0.894471 0.405908 0.317424 O\n0.180625 0.605541 0.690171 O\n0.240188 0.063832 0.350987 O\n0.492798 0.273569 0.646457 O\n0.197607 0.354179 0.975421 O\n",
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"density": 4.430032288844422,
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"formula_full": "Li1 Mn4 O8",
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{
"id": "jvasp-51716",
"created_at": "2022-09-04T14:38:15.400946Z",
"updated_at": "2022-09-04T14:38:15.400972Z",
"structure_string": "Rb6 H10 Pd2\n1.0\n7.685193 -0.000000 0.000000\n-0.000000 7.685193 0.000000\n0.000000 0.000000 6.013351\nRb H Pd\n6 10 2\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.184561 0.684560 0.500000 Rb\n0.815439 0.315439 0.500000 Rb\n0.684560 0.815439 0.500000 Rb\n0.315439 0.184561 0.500000 Rb\n0.109871 0.390128 0.193285 H\n0.890128 0.609871 0.193285 H\n0.609871 0.109871 0.193285 H\n0.390128 0.890128 0.193285 H\n0.890128 0.609871 0.806715 H\n0.609871 0.109871 0.806715 H\n0.390128 0.890128 0.806715 H\n0.500000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.500000 H\n0.109871 0.390128 0.806715 Pd\n0.000000 0.500000 0.000000 Pd\n",
"nsites": 18,
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"volume": 355.1616880015062,
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"formula_full": "Rb6 H10 Pd2",
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},
{
"id": "jvasp-46642",
"created_at": "2022-09-04T14:38:15.901369Z",
"updated_at": "2022-09-04T14:38:15.901389Z",
"structure_string": "Li4 V2 Cr3 Fe3 O16\n1.0\n5.693578 -0.012893 0.000850\n-2.857894 4.950010 0.000064\n0.001146 0.000523 9.311598\nLi V Cr Fe O\n4 2 3 3 16\ndirect\n0.343996 0.672007 0.891123 Li\n0.990189 0.995108 0.995884 Li\n0.987206 0.993618 0.494398 Li\n0.675571 0.337795 0.396464 Li\n0.335948 0.667986 0.497635 V\n0.673219 0.336622 0.993200 V\n0.179411 0.833294 0.214562 Cr\n0.179414 0.346137 0.214565 Cr\n0.336730 0.168375 0.714441 Cr\n0.829950 0.177968 0.714836 Fe\n0.647821 0.823919 0.212842 Fe\n0.829948 0.651999 0.714834 Fe\n0.339166 0.169600 0.095463 O\n0.826352 0.661442 0.099901 O\n0.668663 0.334342 0.603855 O\n0.520969 0.042426 0.840061 O\n0.520967 0.478563 0.840056 O\n0.659600 0.829809 0.601535 O\n0.486823 0.523127 0.344276 O\n0.045706 0.522861 0.341194 O\n0.165230 0.336705 0.595829 O\n0.986883 0.993448 0.807217 O\n0.992419 0.996219 0.304348 O\n0.332906 0.666466 0.097193 O\n0.966532 0.483275 0.842115 O\n0.165233 0.828543 0.595831 O\n0.486822 0.963712 0.344272 O\n0.826355 0.164937 0.099904 O\n",
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"formula_full": "Li4 V2 Cr3 Fe3 O16",
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{
"id": "jvasp-110232",
"created_at": "2022-09-04T14:38:16.254825Z",
"updated_at": "2022-09-04T14:38:16.254843Z",
"structure_string": "K3 Sn1 Sb3\n1.0\n9.069327 0.011372 0.850196\n8.020735 4.233277 0.850196\n-0.024106 -0.005987 6.938617\nK Sn Sb\n3 1 3\ndirect\n0.001933 0.001933 0.996334 K\n0.706057 0.706057 0.751704 K\n0.288979 0.288979 0.255730 K\n0.086964 0.086964 0.511227 Sn\n0.369760 0.369759 0.752542 Sb\n0.625670 0.625670 0.240699 Sb\n0.920634 0.920635 0.491769 Sb\n",
"nsites": 7,
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],
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"density": 3.7556718201661723,
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"volume": 265.8531188069827,
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"formula_full": "K3 Sn1 Sb3",
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"formula_anonymous": "AB3C3",
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"spacegroup": 8
},
{
"id": "jvasp-110209",
"created_at": "2022-09-04T14:38:17.050713Z",
"updated_at": "2022-09-04T14:38:17.050734Z",
"structure_string": "Mn1 Cr2 Se3 S1\n1.0\n6.156738 -0.033337 2.988411\n5.084630 3.471753 2.988411\n0.014230 0.004353 6.292883\nMn Cr Se S\n1 2 3 1\ndirect\n0.998784 0.998779 0.985951 Mn\n0.744125 0.744122 0.238457 Cr\n0.261828 0.261826 0.760808 Cr\n0.123181 0.123180 0.206061 Se\n0.636289 0.636286 0.696527 Se\n0.369665 0.369664 0.297607 Se\n0.866138 0.866134 0.814586 S\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.0516940880786453,
"volume": 135.41200280679064,
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"formula_full": "Mn1 Cr2 Se3 S1",
"formula_reduced": "MnCr2Se3S",
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},
{
"id": "jvasp-108787",
"created_at": "2022-09-04T14:38:17.225764Z",
"updated_at": "2022-09-04T14:38:17.225775Z",
"structure_string": "La1 Pb1 N1 O5\n1.0\n7.045853 -0.151322 1.053742\n5.581447 4.302834 1.053742\n-0.141189 -0.046419 3.871294\nLa Pb N O\n1 1 1 5\ndirect\n0.832274 0.832273 0.164958 La\n0.171036 0.171036 0.740829 Pb\n0.485573 0.485572 0.493962 N\n0.274696 0.274696 0.200447 O\n0.739614 0.739614 0.706224 O\n0.554475 0.554474 0.245324 O\n0.684990 0.215343 0.620124 O\n0.215343 0.684990 0.620124 O\n",
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"volume": 121.37052888414847,
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"formula_full": "La1 Pb1 N1 O5",
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}
]
}