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{
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"results": [
{
"id": "jvasp-46243",
"created_at": "2022-09-04T14:38:05.620429Z",
"updated_at": "2022-09-04T14:38:05.620461Z",
"structure_string": "Li4 Cr3 Ga1 O8\n1.0\n4.406586 2.544133 0.000681\n2.938214 -1.695679 4.774038\n2.937664 -5.088162 -0.000069\nLi Cr Ga O\n4 3 1 8\ndirect\n0.995576 0.001558 0.999220 Li\n0.004422 0.998442 0.500780 Li\n0.500000 -0.000000 0.250000 Li\n0.500000 -0.000000 0.750000 Li\n-0.000001 0.500000 -0.000018 Cr\n-0.000000 0.500000 0.500017 Cr\n0.499999 0.500000 0.750000 Cr\n0.500000 0.500000 0.250000 Ga\n0.240982 0.272810 0.363586 O\n0.241747 0.275980 0.862001 O\n0.742865 0.273137 0.112349 O\n0.257133 0.726864 0.387651 O\n0.257131 0.726866 0.885498 O\n0.759019 0.727190 0.136414 O\n0.742868 0.273134 0.614501 O\n0.758252 0.724019 0.638000 O\n",
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{
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"structure_string": "Cd1 H6 C5 O4\n1.0\n3.884174 0.065607 0.338779\n1.152716 4.069112 0.427060\n0.115541 0.037834 9.086751\nCd H C O\n1 6 5 4\ndirect\n0.394660 0.388224 0.237859 Cd\n0.836101 0.304978 0.601678 H\n0.521480 0.094167 0.590780 H\n0.232866 0.777363 0.741408 H\n0.827857 0.222514 0.890653 H\n0.885926 0.597082 0.737116 H\n0.458739 0.077201 0.876318 H\n0.003394 0.931494 0.454239 C\n0.810868 0.055144 0.599319 C\n0.939811 0.835470 0.739151 C\n0.752167 -0.003631 0.879715 C\n0.845392 0.781984 0.022735 C\n0.944950 0.133511 0.336071 O\n0.218636 0.643564 0.453578 O\n0.134240 0.543676 0.021144 O\n0.632720 0.846458 0.140006 O\n",
"nsites": 16,
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{
"id": "jvasp-38476",
"created_at": "2022-09-04T14:38:26.812127Z",
"updated_at": "2022-09-04T14:38:26.812148Z",
"structure_string": "Li3 C1\n1.0\n-1.847620 1.847620 2.613135\n1.847620 -1.847620 2.613135\n1.847620 1.847620 -2.613135\nLi C\n3 1\ndirect\n0.749999 0.250000 0.499999 Li\n0.250000 0.749999 0.499999 Li\n0.500002 0.500002 0.000000 Li\n0.000000 0.000000 0.000000 C\n",
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{
"id": "jvasp-98674",
"created_at": "2022-09-04T14:36:20.447020Z",
"updated_at": "2022-09-04T14:36:20.447044Z",
"structure_string": "Cd8 B16 O32\n1.0\n8.936775 -0.000000 0.000000\n-4.468387 7.739474 -0.000000\n0.000000 0.000000 7.223831\nCd B O\n8 16 32\ndirect\n0.478745 0.954975 0.540723 Cd\n0.954974 0.476229 0.040723 Cd\n0.045025 0.523770 0.540723 Cd\n0.476229 0.521254 0.540723 Cd\n0.521254 0.045025 0.040723 Cd\n0.000000 0.000000 0.564019 Cd\n0.000000 0.000000 0.064019 Cd\n0.523770 0.478745 0.040723 Cd\n0.846552 0.173561 0.731592 B\n0.153447 0.826438 0.231592 B\n0.173561 0.327009 0.231592 B\n0.327009 0.153447 0.731592 B\n0.847153 0.176108 0.345444 B\n0.666666 0.333333 0.366866 B\n0.333333 0.666666 0.252641 B\n0.666666 0.333333 0.752641 B\n0.671045 0.847153 0.845444 B\n0.176108 0.328954 0.845444 B\n0.823891 0.671045 0.345444 B\n0.328954 0.152846 0.345444 B\n0.152846 0.823891 0.845444 B\n0.672990 0.846552 0.231592 B\n0.333333 0.666666 0.866866 B\n0.826438 0.672991 0.731592 B\n0.813648 0.996108 0.328839 O\n0.492255 0.208540 0.830726 O\n0.283715 0.492255 0.330726 O\n0.208539 0.716284 0.330726 O\n0.791460 0.283715 0.830726 O\n0.993322 0.291155 0.220000 O\n0.507744 0.791460 0.330726 O\n0.291155 0.297832 0.720000 O\n0.297832 0.006677 0.220000 O\n0.702166 0.993322 0.720000 O\n0.716284 0.507744 0.830726 O\n0.817539 0.813648 0.828839 O\n0.003891 0.817539 0.328839 O\n0.182460 0.186351 0.328839 O\n0.006677 0.708844 0.720000 O\n0.708844 0.702167 0.220000 O\n0.307010 0.810291 0.795327 O\n0.496718 0.307010 0.295327 O\n0.810291 0.503281 0.295327 O\n0.189708 0.496718 0.795327 O\n0.503281 0.692989 0.795327 O\n0.996108 0.182460 0.828839 O\n0.692989 0.189708 0.295327 O\n0.333333 0.666666 0.060854 O\n0.329895 0.092242 0.537887 O\n0.092242 0.762347 0.037887 O\n0.907757 0.237653 0.537887 O\n0.762346 0.670105 0.537887 O\n0.670104 0.907758 0.037887 O\n0.186351 0.003891 0.828839 O\n0.666666 0.333333 0.560854 O\n0.237653 0.329895 0.037887 O\n",
"nsites": 56,
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"formula_full": "Cd8 B16 O32",
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{
"id": "jvasp-52502",
"created_at": "2022-09-04T14:38:13.813373Z",
"updated_at": "2022-09-04T14:38:13.813405Z",
"structure_string": "Li12 Cu2 O8\n1.0\n0.000115 0.000550 4.553017\n-6.564680 0.131855 0.000167\n-0.132034 -6.564699 0.000861\nLi Cu O\n12 2 8\ndirect\n0.749995 0.967417 0.467414 Li\n0.249993 0.031614 0.531609 Li\n0.804612 0.249524 0.249523 Li\n0.304614 0.249527 0.249519 Li\n0.249956 0.467423 0.531617 Li\n0.249995 0.467417 0.967413 Li\n0.250032 0.031621 0.967418 Li\n0.749957 0.531621 0.467419 Li\n0.195377 0.749522 0.749524 Li\n0.695375 0.749528 0.749519 Li\n0.750032 0.967423 0.031618 Li\n0.749995 0.531615 0.031610 Li\n0.250001 0.749525 0.249525 Cu\n0.749988 0.249528 0.749521 Cu\n0.545634 0.249522 0.017555 O\n0.954370 0.981491 0.749520 O\n0.454368 0.749524 0.981486 O\n0.454357 0.749523 0.517554 O\n0.954357 0.517558 0.749518 O\n0.045618 0.481491 0.249519 O\n0.545618 0.249523 0.481486 O\n0.045632 0.017559 0.249517 O\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-101822",
"created_at": "2022-09-04T14:36:52.015442Z",
"updated_at": "2022-09-04T14:36:52.015462Z",
"structure_string": "H14 C16 N2 O2\n1.0\n3.943758 -0.022926 -0.059886\n0.264318 8.443982 3.751592\n-0.258349 0.124833 9.166822\nH C N O\n14 16 2 2\ndirect\n0.118438 0.643461 0.764139 H\n0.232682 0.975788 0.117375 H\n0.232681 0.475788 0.617374 H\n0.697319 0.806582 0.678649 H\n0.806257 0.639018 0.532653 H\n0.806257 0.139018 0.032652 H\n0.918676 0.164686 0.764497 H\n0.697318 0.306582 0.178649 H\n0.412979 0.219200 0.458118 H\n0.412981 0.719200 0.958118 H\n0.698365 0.310368 0.591515 H\n0.698368 0.810368 0.091515 H\n0.118438 0.143461 0.264139 H\n0.918678 0.664684 0.264498 H\n0.528490 0.795786 0.314599 C\n0.324606 0.935665 0.242889 C\n0.324604 0.435666 0.742890 C\n0.261147 0.030019 0.324376 C\n0.261148 0.530019 0.824377 C\n0.485575 0.078717 0.698159 C\n0.485575 0.578717 0.198157 C\n0.528489 0.295786 0.814598 C\n0.586505 0.341139 0.057346 C\n0.405020 0.487000 0.979675 C\n0.646626 0.747677 0.474534 C\n0.646624 0.247678 0.974534 C\n0.586506 0.841138 0.557346 C\n0.664115 0.217414 0.712782 C\n0.664116 0.717416 0.212784 C\n0.405020 0.987000 0.479674 C\n0.406877 0.603245 0.042746 N\n0.406877 0.103246 0.542748 N\n0.445038 0.450896 0.316423 O\n0.445040 0.950897 0.816422 O\n",
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{
"id": "jvasp-50071",
"created_at": "2022-09-04T14:37:03.872282Z",
"updated_at": "2022-09-04T14:37:03.872306Z",
"structure_string": "Li8 Zr1 O6\n1.0\n2.735951 1.579602 5.161552\n-2.735951 1.579602 5.161552\n-0.000000 -3.159204 5.161552\nLi Zr O\n8 1 6\ndirect\n0.103995 0.766616 0.495159 Li\n0.504841 0.896005 0.233384 Li\n0.233384 0.504841 0.896004 Li\n0.344803 0.344803 0.344803 Li\n0.655197 0.655197 0.655196 Li\n0.766615 0.495159 0.103995 Li\n0.495159 0.103995 0.766615 Li\n0.896005 0.233384 0.504841 Li\n0.000000 0.000000 0.000000 Zr\n0.236348 0.907541 0.610642 O\n0.389357 0.763652 0.092459 O\n0.092459 0.389358 0.763651 O\n0.907541 0.610642 0.236348 O\n0.610642 0.236348 0.907540 O\n0.763652 0.092459 0.389357 O\n",
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"elements": [
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"density_atomic": 0.1120737004458195,
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{
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"created_at": "2022-09-04T14:37:14.999565Z",
"updated_at": "2022-09-04T14:37:14.999591Z",
"structure_string": "Sn1 H18 C10 O4\n1.0\n4.858637 0.078362 -0.647931\n-2.426168 7.108811 -1.326587\n-0.029732 0.122809 8.454368\nSn H C O\n1 18 10 4\ndirect\n0.838615 0.700547 0.319283 Sn\n0.595853 0.372067 0.906932 H\n0.248509 0.024425 0.462648 H\n0.768881 0.335525 0.240099 H\n0.428756 0.376690 0.175831 H\n0.544146 0.370789 0.385294 H\n0.574585 0.233181 0.714885 H\n0.132866 0.030313 0.253209 H\n0.138663 0.442612 0.789386 H\n0.908311 0.065561 0.398513 H\n0.684346 0.540008 0.637996 H\n0.592660 0.678148 0.794868 H\n0.992810 0.861058 0.000564 H\n0.084483 0.722894 0.843707 H\n0.538461 0.958439 0.849142 H\n0.531708 0.084040 0.040957 H\n0.102493 0.167849 0.923598 H\n0.081260 0.028947 0.731566 H\n0.145416 0.317047 0.597555 H\n0.235018 0.117271 0.841950 C\n0.392377 -0.000604 0.925464 C\n0.177866 0.827005 0.958438 C\n0.499286 0.574062 0.680120 C\n0.284740 0.401660 0.713059 C\n0.301542 0.729875 0.079374 C\n0.375658 0.671225 0.559200 C\n0.062117 -0.007020 0.363982 C\n0.615053 0.408122 0.274557 C\n0.442077 0.283757 0.796546 C\n0.104734 0.650270 0.539717 O\n0.134591 0.627405 0.155302 O\n0.572463 0.750831 0.098841 O\n0.542652 0.773711 0.483304 O\n",
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{
"id": "jvasp-109219",
"created_at": "2022-09-04T14:38:20.337608Z",
"updated_at": "2022-09-04T14:38:20.337624Z",
"structure_string": "Li4 Mo1 O5\n1.0\n4.978270 0.010509 -0.881597\n-3.498584 3.541637 -0.881597\n-0.004378 -0.010509 5.055726\nLi Mo O\n4 1 5\ndirect\n0.816292 0.601466 0.411273 Li\n0.601465 0.190192 0.785174 Li\n0.405020 0.816292 0.214826 Li\n0.190193 0.405019 0.588727 Li\n0.049198 0.049198 -0.000000 Mo\n0.259674 0.073361 0.363657 O\n0.073362 0.709704 0.813687 O\n0.896018 0.259675 0.186313 O\n0.709704 0.896018 0.636343 O\n0.480780 0.480780 -0.000000 O\n",
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"volume": 89.23236136285632,
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"formula_full": "Li4 Mo1 O5",
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{
"id": "jvasp-116826",
"created_at": "2022-09-04T14:38:33.875027Z",
"updated_at": "2022-09-04T14:38:33.875046Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n5.929585 0.000000 0.000000\n-0.000000 4.806174 1.636943\n-0.000000 0.006550 5.013050\nLi V Cr O\n4 2 2 8\ndirect\n0.133482 0.000000 0.750000 Li\n0.624111 0.000000 0.750000 Li\n0.375890 0.000000 0.250000 Li\n0.866519 0.000000 0.250000 Li\n0.882927 0.500000 0.750000 V\n0.117073 0.500000 0.250000 V\n0.379214 0.500000 0.750000 Cr\n0.620787 0.500000 0.250000 Cr\n0.132336 0.732609 0.509764 O\n0.624861 0.725682 0.509491 O\n0.375140 0.274317 0.490508 O\n0.375140 0.725682 0.009491 O\n0.867665 0.267390 0.490235 O\n0.132336 0.267390 0.990235 O\n0.867665 0.732609 0.009764 O\n0.624861 0.274317 0.990508 O\n",
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{
"id": "jvasp-10934",
"created_at": "2022-09-04T14:37:18.051190Z",
"updated_at": "2022-09-04T14:37:18.051199Z",
"structure_string": "Fe4 O8\n1.0\n5.124180 -0.577068 0.564397\n2.062335 4.726204 0.564397\n2.856333 1.649105 4.664373\nFe O\n4 8\ndirect\n0.000000 -0.000000 0.250000 Fe\n0.500000 0.499999 0.000001 Fe\n0.499999 0.499999 0.500000 Fe\n-0.000000 -0.000001 0.750000 Fe\n0.196243 0.196242 0.303753 O\n0.196243 0.196242 0.803762 O\n0.303765 0.696255 0.249990 O\n0.696256 0.303764 0.249990 O\n0.303743 0.696233 0.750011 O\n0.696234 0.303742 0.750011 O\n0.803756 0.803755 0.196239 O\n0.803756 0.803755 0.696248 O\n",
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{
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"created_at": "2022-09-04T14:37:29.434852Z",
"updated_at": "2022-09-04T14:37:29.434862Z",
"structure_string": "Cr4 N8\n1.0\n4.749205 0.000000 -0.000000\n0.000000 4.749205 0.000000\n0.000000 -0.000000 4.749205\nCr N\n4 8\ndirect\n0.499999 0.499999 0.000000 Cr\n0.499999 0.000000 0.499999 Cr\n0.000000 0.499999 0.499999 Cr\n0.000000 0.000000 0.000000 Cr\n0.082457 0.917542 0.417543 N\n0.917542 0.417543 0.082457 N\n0.417543 0.082457 0.917542 N\n0.582456 0.582456 0.582456 N\n0.917542 0.082457 0.582456 N\n0.082457 0.582456 0.917542 N\n0.582456 0.917542 0.082457 N\n0.417543 0.417543 0.417543 N\n",
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"chemical_system": "Cr-N",
"density": 4.9612132637801585,
"density_atomic": 0.11202591426713586,
"volume": 107.1180724433538,
"volume_molar": 5.375667584947947,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy_above_hull": 4.451091299999999,
"spacegroup": 205
}
]
}