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{
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"results": [
{
"id": "jvasp-118634",
"created_at": "2022-09-04T14:38:49.107678Z",
"updated_at": "2022-09-04T14:38:49.107689Z",
"structure_string": "Al1 N1\n1.0\n2.686150 -0.957798 0.225137\n-1.017479 -2.651300 0.347007\n-0.766939 1.512211 -2.301062\nAl N\n1 1\ndirect\n0.131144 -0.051909 0.171257 Al\n0.631174 0.448079 0.171274 N\n",
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{
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"structure_string": "Li2 Mn1 N2\n1.0\n3.015640 0.000126 0.000206\n-1.507934 2.611423 -0.000027\n-0.000260 -0.000208 5.291894\nLi Mn N\n2 1 2\ndirect\n0.666658 0.333350 0.359424 Li\n0.333343 0.666675 0.640575 Li\n-0.000000 0.000015 0.000000 Mn\n0.666677 0.333357 0.795664 N\n0.333324 0.666668 0.204336 N\n",
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{
"id": "jvasp-112229",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.315193 0.023491 -0.170052\n-1.674441 4.316298 -0.420864\n-0.307325 -0.007545 18.768178\nSn H C F\n2 24 12 4\ndirect\n0.409675 0.803358 0.471347 Sn\n0.980377 0.807029 0.962030 Sn\n0.036646 0.516338 0.072399 H\n0.724720 0.677027 0.087815 H\n0.145659 0.187259 0.131784 H\n0.471192 0.082954 0.099262 H\n0.836617 0.750143 0.610788 H\n0.778067 0.244240 0.567653 H\n0.366297 0.117826 0.593599 H\n0.679961 0.190083 0.722378 H\n0.060370 0.262927 0.684467 H\n0.096688 0.778102 0.735644 H\n0.149122 0.098708 0.798606 H\n0.448965 0.669723 0.645998 H\n0.398313 0.700071 0.187595 H\n0.057585 0.782375 0.218889 H\n0.820591 0.227354 0.353606 H\n0.762822 0.867782 0.304541 H\n0.192122 0.018903 0.367485 H\n0.500244 0.545269 0.762252 H\n0.183443 0.646881 0.334332 H\n0.557052 0.864118 0.825563 H\n0.005274 0.478348 0.840634 H\n0.603766 0.355588 0.871921 H\n0.762933 0.264923 0.224323 H\n0.424053 0.319400 0.264600 H\n0.845455 0.076707 0.700849 C\n0.234092 -0.007327 0.123530 C\n0.566835 0.040044 0.577600 C\n0.668676 0.859462 0.632865 C\n0.979766 0.728796 0.073216 C\n0.965185 0.921114 0.759849 C\n0.686980 0.721508 0.800872 C\n0.638404 0.030424 0.319290 C\n0.536771 0.145204 0.250339 C\n0.806191 0.556117 0.857338 C\n0.343292 0.874952 0.360824 C\n0.297031 0.886495 0.196379 C\n0.505696 0.900175 0.962414 F\n0.871503 0.708772 0.468859 F\n0.232978 0.343503 0.478488 F\n0.146915 0.269670 0.958255 F\n",
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"density_atomic": 0.11997616679640338,
"volume": 350.0695273193131,
"volume_molar": 5.019447545960879,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
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},
{
"id": "jvasp-120611",
"created_at": "2022-09-04T14:38:53.731378Z",
"updated_at": "2022-09-04T14:38:53.731401Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n6.193706 -0.059264 1.490922\n5.567219 2.715065 1.490922\n0.117191 0.026464 11.695228\nLi Mn Co O\n7 4 1 12\ndirect\n0.669995 0.669994 0.074342 Li\n0.000381 0.000380 0.252200 Li\n0.333003 0.333002 0.428041 Li\n0.329662 0.329660 0.899111 Li\n-0.010063 -0.010065 0.747259 Li\n0.676503 0.676501 0.596943 Li\n0.330669 0.330667 0.675059 Li\n-0.000888 -0.000890 0.998776 Mn\n0.995330 0.995328 0.504744 Mn\n0.333466 0.333465 0.167060 Mn\n0.670075 0.670073 0.331274 Mn\n0.667037 0.667034 0.830283 Co\n0.496040 0.496040 0.117246 O\n0.832090 0.832089 0.282379 O\n0.165746 0.165745 0.444591 O\n0.156853 0.156850 0.952082 O\n0.822659 0.822657 0.794468 O\n0.505736 0.505734 0.608756 O\n0.836397 0.836396 0.052336 O\n0.170967 0.170967 0.214220 O\n0.509437 0.509436 0.380919 O\n0.500228 0.500225 0.887496 O\n0.161718 0.161717 0.724872 O\n0.846967 0.846965 0.535539 O\n",
"nsites": 24,
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"elements": [
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"O"
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"density_atomic": 0.11998809295463063,
"volume": 200.01984704494615,
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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},
{
"id": "jvasp-111641",
"created_at": "2022-09-04T14:38:50.294479Z",
"updated_at": "2022-09-04T14:38:50.294504Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n5.037060 0.001371 3.849185\n4.229562 2.735467 3.849185\n-0.001303 -0.000384 9.680538\nLi Mn Co O\n5 2 1 8\ndirect\n0.116890 0.116892 0.620554 Li\n0.378534 0.378537 0.851677 Li\n0.624742 0.624743 0.133168 Li\n0.879824 0.879826 0.393256 Li\n0.493647 0.493648 0.512009 Li\n0.003458 0.003461 0.996152 Mn\n0.241796 0.241797 0.258094 Mn\n0.753502 0.753505 0.743921 Co\n0.185239 0.185241 0.922403 O\n0.443337 0.443338 0.166743 O\n0.700780 0.700781 0.413876 O\n0.926651 0.926654 0.691126 O\n0.078357 0.078358 0.302863 O\n0.300323 0.300325 0.586133 O\n0.558128 0.558130 0.829459 O\n0.814778 0.814780 0.078558 O\n",
"nsites": 16,
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],
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"density_atomic": 0.11999030095279534,
"volume": 133.3441109235526,
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"formula_full": "Li5 Mn2 Co1 O8",
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"formula_anonymous": "AB2C5D8",
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"spacegroup": 8
},
{
"id": "jvasp-47962",
"created_at": "2022-09-04T14:35:42.791441Z",
"updated_at": "2022-09-04T14:35:42.791470Z",
"structure_string": "Li2 V1 O2 F1\n1.0\n1.407608 -2.438050 -0.000000\n1.407608 2.438050 0.000000\n-0.000000 0.000000 7.282780\nLi V O F\n2 1 2 1\ndirect\n0.333334 0.666668 0.658488 Li\n0.666668 0.333334 0.341512 Li\n0.000000 0.000000 0.000000 V\n0.333334 0.666668 0.164058 O\n0.666668 0.333334 0.835942 O\n0.000000 0.000000 0.500000 F\n",
"nsites": 6,
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"elements": [
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"chemical_system": "F-Li-O-V",
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"density_atomic": 0.12003274263536616,
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"formula_full": "Li2 V1 O2 F1",
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"spacegroup": 164
},
{
"id": "jvasp-118620",
"created_at": "2022-09-04T14:38:26.649617Z",
"updated_at": "2022-09-04T14:38:26.649648Z",
"structure_string": "Li2 O2\n1.0\n4.996117 -0.063173 0.400451\n-1.024330 -2.934013 0.174466\n-1.740843 -1.184119 -2.297503\nLi O\n2 2\ndirect\n0.043067 0.190320 0.085676 Li\n0.543047 -0.142672 0.252129 Li\n0.346793 0.522266 0.726488 O\n0.739195 0.526769 0.110709 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.2866100247653747,
"density_atomic": 0.1200527230311842,
"volume": 33.3186944785999,
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"formula_full": "Li2 O2",
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},
{
"id": "jvasp-35703",
"created_at": "2022-09-04T14:37:28.747814Z",
"updated_at": "2022-09-04T14:37:28.747836Z",
"structure_string": "Cr1 C1\n1.0\n1.354410 -2.345906 0.000000\n1.354410 2.345906 0.000000\n0.000000 -0.000000 2.621233\nCr C\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.499999 C\n",
"nsites": 2,
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"elements": [
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},
{
"id": "jvasp-101787",
"created_at": "2022-09-04T14:36:53.829256Z",
"updated_at": "2022-09-04T14:36:53.829286Z",
"structure_string": "H8 C8 F8\n1.0\n4.745319 0.000000 -0.120895\n0.000000 9.068718 0.000000\n-0.002394 0.000000 4.644371\nH C F\n8 8 8\ndirect\n-0.000094 0.182793 0.135728 H\n0.692039 0.083600 0.219518 H\n0.000094 0.682793 0.364272 H\n0.307962 0.583600 0.280483 H\n0.000095 0.817207 0.864272 H\n0.307962 0.916401 0.780483 H\n-0.000093 0.317207 0.635728 H\n0.692039 0.416400 0.719518 H\n0.768460 0.313386 0.625289 C\n0.673807 0.314053 0.309915 C\n0.231542 0.813386 0.874712 C\n0.326193 0.814053 0.190086 C\n0.231541 0.686614 0.374712 C\n0.326194 0.685947 0.690086 C\n0.768459 0.186614 0.125289 C\n0.673808 0.185947 0.809915 C\n0.379744 0.171386 0.789555 F\n0.775236 0.052692 0.697654 F\n0.620258 0.671386 0.710446 F\n0.224766 0.552692 0.802347 F\n0.620257 0.828614 0.210446 F\n0.224765 0.947309 0.302347 F\n0.379743 0.328614 0.289555 F\n0.775235 0.447308 0.197654 F\n",
"nsites": 24,
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{
"id": "jvasp-103871",
"created_at": "2022-09-04T14:36:41.586714Z",
"updated_at": "2022-09-04T14:36:41.586740Z",
"structure_string": "Sn1 H24 C13 O4\n1.0\n5.013811 -0.016018 0.503180\n-0.137122 6.910833 2.115181\n-0.027080 -0.100183 10.061020\nSn H C O\n1 24 13 4\ndirect\n0.972214 0.632058 0.996524 Sn\n0.520759 0.877902 0.396873 H\n0.617558 0.401756 0.181924 H\n0.936723 0.384916 0.250951 H\n0.975444 0.883337 0.744081 H\n0.081907 0.007127 0.862364 H\n0.241795 0.816559 0.522394 H\n0.876425 0.256295 0.127459 H\n0.956095 0.972929 0.313508 H\n0.084783 0.743466 0.323721 H\n0.421283 0.096091 0.152271 H\n0.142881 0.020830 0.083730 H\n0.310356 0.853686 0.795905 H\n0.462490 0.486501 0.409661 H\n0.722492 0.171994 0.444992 H\n0.916779 0.214766 0.679689 H\n-0.007304 0.420351 0.730295 H\n0.707204 0.189136 0.913365 H\n0.316426 0.397529 0.581980 H\n0.455850 0.196720 0.801889 H\n0.904917 0.499786 0.482992 H\n0.536601 0.082619 0.608405 H\n0.112787 0.146124 0.486368 H\n0.310249 0.226392 0.326433 H\n0.683911 0.617270 0.577641 H\n0.616491 0.282755 0.823049 C\n0.306004 0.125258 0.431810 C\n0.831056 0.345810 0.699284 C\n0.735302 0.474557 0.564347 C\n0.498057 0.391866 0.513368 C\n0.530576 0.184442 0.503838 C\n0.492497 0.448269 0.870060 C\n0.143107 0.894887 0.307573 C\n0.313447 0.917708 0.420893 C\n0.448527 0.815384 0.117881 C\n0.831818 0.385859 0.160574 C\n0.101834 0.876809 0.827857 C\n0.289921 0.972487 0.159669 C\n0.701809 0.835042 0.092047 O\n0.638561 0.592473 0.868648 O\n0.242007 0.433616 0.908959 O\n0.320316 0.665285 0.113014 O\n",
"nsites": 42,
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],
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"density_atomic": 0.12008482232813276,
"volume": 349.7527762936989,
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"formula_full": "Sn1 H24 C13 O4",
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},
{
"id": "jvasp-120019",
"created_at": "2022-09-04T14:38:37.117191Z",
"updated_at": "2022-09-04T14:38:37.117217Z",
"structure_string": "H4 Br1 N1\n1.0\n1.563386 0.902621 5.899808\n-1.563386 0.902621 5.899808\n0.000000 -1.805243 5.899808\nH Br N\n4 1 1\ndirect\n0.941753 0.941753 0.941753 H\n0.058247 0.058247 0.058247 H\n0.666057 0.666057 0.666057 H\n0.333943 0.333943 0.333943 H\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
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"elements": [
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],
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"volume": 49.95292703686688,
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"formula_full": "H4 Br1 N1",
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"formula_anonymous": "ABC4",
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"spacegroup": 166
},
{
"id": "jvasp-112179",
"created_at": "2022-09-04T14:38:45.813101Z",
"updated_at": "2022-09-04T14:38:45.813133Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.801988 -0.090769 -0.679527\n-1.033444 4.143239 -0.014777\n-0.484409 0.013960 11.781195\nCd H C O\n1 10 7 4\ndirect\n0.245282 0.228645 0.807936 Cd\n0.603463 0.555512 0.409175 H\n0.418876 0.539928 0.182586 H\n0.961778 0.448322 0.199745 H\n0.109476 -0.004938 0.308722 H\n0.569430 0.066579 0.297315 H\n0.324348 0.038934 0.074528 H\n0.866025 0.938645 0.092726 H\n0.833597 0.052819 0.533799 H\n0.401524 0.119580 0.513450 H\n0.148263 0.510832 0.422919 H\n0.482481 0.784933 0.637854 C\n0.541675 0.923711 0.522759 C\n0.401837 0.691861 0.414813 C\n0.323213 0.871531 0.303246 C\n0.198850 0.650474 0.192509 C\n0.092773 0.836114 0.084010 C\n0.960095 0.620276 0.973667 C\n0.697970 0.365643 0.971095 O\n0.631681 0.975184 0.730308 O\n0.273805 0.503532 0.639902 O\n0.116817 0.693703 0.887729 O\n",
"nsites": 22,
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}
]
}