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{
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"structure_string": "Sr1 Pr1 Fe1 Co1 O6\n1.0\n4.700855 0.025807 -2.658067\n-1.480945 4.458495 -2.666570\n-0.044066 -0.052686 5.388875\nSr Pr Fe Co O\n1 1 1 1 6\ndirect\n0.750453 0.750024 0.500285 Sr\n0.253990 0.254641 0.504513 Pr\n0.499432 0.000257 -0.000143 Fe\n0.000079 0.499879 -0.000017 Co\n0.270512 0.720807 -0.009814 O\n0.211495 0.209501 -0.040983 O\n0.718938 0.268388 0.988877 O\n0.805996 0.807866 0.057753 O\n0.271001 0.719079 0.501141 O\n0.718104 0.269562 0.498393 O\n",
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"structure_string": "Sr3 Ti2 Mn2 Bi1 O12\n1.0\n5.273271 0.001865 7.905640\n2.396093 4.697460 7.905640\n0.003043 0.001865 9.502975\nSr Ti Mn Bi O\n3 2 2 1 12\ndirect\n0.747846 0.747844 0.747848 Sr\n0.500000 0.499999 0.500001 Sr\n0.252154 0.252153 0.252155 Sr\n0.124474 0.124474 0.124475 Ti\n0.875525 0.875524 0.875528 Ti\n0.625242 0.625241 0.625243 Mn\n0.374758 0.374757 0.374759 Mn\n0.000000 0.000000 0.000000 Bi\n0.250217 0.752703 0.752705 O\n-0.000000 0.499999 0.500001 O\n-0.000000 -0.000001 0.500001 O\n0.247296 0.247295 0.749784 O\n0.752703 0.752703 0.250219 O\n0.500000 -0.000001 0.500001 O\n0.752704 0.250216 0.752705 O\n-0.000000 0.500000 0.000000 O\n0.749782 0.247295 0.247297 O\n0.247296 0.749782 0.247297 O\n0.500000 0.499999 0.000001 O\n0.500000 -0.000001 0.000000 O\n",
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{
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"structure_string": "K2 Rb1 Y1 V2 O8\n1.0\n5.954374 0.000000 0.000000\n-2.977187 5.156639 0.000000\n-0.000000 -0.000000 7.623678\nK Rb Y V O\n2 1 1 2 8\ndirect\n0.333333 0.666667 0.684586 K\n0.666666 0.333333 0.315414 K\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Y\n0.333333 0.666667 0.242095 V\n0.666666 0.333333 0.757905 V\n0.333333 0.666667 0.022618 O\n0.666666 0.333333 0.977382 O\n0.174664 0.825336 0.324117 O\n0.825335 0.174665 0.675883 O\n0.174664 0.349329 0.324117 O\n0.825335 0.650671 0.675883 O\n0.650670 0.825336 0.324117 O\n0.349329 0.174665 0.675883 O\n",
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{
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"created_at": "2022-09-04T14:38:33.372173Z",
"updated_at": "2022-09-04T14:38:33.372190Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.354267 0.000001 -0.000000\n-1.677133 2.904896 -0.000025\n0.000002 -0.000325 37.834534\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333355 0.666709 0.707819 Te\n0.333350 0.666699 0.607026 Te\n0.333314 0.666627 0.093917 Mo\n0.666698 0.333396 0.281767 Mo\n0.333313 0.666622 0.469612 W\n0.666684 0.333368 0.657570 W\n0.333359 0.666718 0.325860 Se\n0.666643 0.333283 0.050117 Se\n0.666647 0.333292 0.137959 Se\n0.333355 0.666708 0.237783 Se\n0.666644 0.333287 0.429352 S\n0.666647 0.333292 0.509964 S\n",
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{
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"created_at": "2022-09-04T14:36:19.546620Z",
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"structure_string": "Sr8 Li4 C4 Br12 N8\n1.0\n8.945669 0.000000 5.164784\n2.981889 8.434059 5.164784\n0.000000 0.000000 10.329570\nSr Li C Br N\n8 4 4 12 8\ndirect\n0.833695 0.222102 0.222101 Sr\n0.166306 0.777898 0.777898 Sr\n0.777898 0.166305 0.777898 Sr\n0.222102 0.222102 0.833694 Sr\n0.777898 0.777898 0.166305 Sr\n0.777898 0.777898 0.777898 Sr\n0.222102 0.833695 0.222101 Sr\n0.222102 0.222102 0.222102 Sr\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 -0.000000 -0.000000 C\n0.000000 0.000000 0.000000 C\n-0.000000 -0.000000 0.500000 C\n0.000000 0.500000 -0.000000 C\n0.428794 0.821206 0.821206 Br\n0.571206 0.178794 0.178793 Br\n0.428794 0.821206 0.428793 Br\n0.178794 0.571206 0.571206 Br\n0.821206 0.428794 0.821206 Br\n0.428794 0.428794 0.821206 Br\n0.821206 0.821206 0.428793 Br\n0.571206 0.178794 0.571206 Br\n0.821206 0.428794 0.428793 Br\n0.178794 0.178794 0.571206 Br\n0.571206 0.571206 0.178793 Br\n0.178794 0.571206 0.178793 Br\n0.048618 0.048618 0.354144 N\n0.354144 0.048618 0.048618 N\n0.951382 0.951382 0.645856 N\n0.951382 0.951382 0.951381 N\n0.048619 0.354144 0.048618 N\n0.048618 0.048618 0.048618 N\n0.645857 0.951382 0.951381 N\n0.951382 0.645857 0.951381 N\n",
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{
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"created_at": "2022-09-04T14:38:32.360248Z",
"updated_at": "2022-09-04T14:38:32.360274Z",
"structure_string": "H5 Pb1 C1 I3 N2\n1.0\n6.486825 0.000000 -0.000000\n0.000001 6.309788 -0.000000\n-0.000000 0.000000 6.405316\nH Pb C I N\n5 1 1 3 2\ndirect\n0.500000 0.702262 0.500000 H\n0.809197 0.525307 0.500000 H\n0.697727 0.272228 0.500000 H\n0.302274 0.272228 0.500000 H\n0.190804 0.525307 0.500000 H\n-0.000000 0.945495 0.000000 Pb\n0.500001 0.528902 0.500000 C\n0.500000 0.958708 0.000000 I\n-0.000000 0.444545 0.000000 I\n-0.000000 0.926676 0.500000 I\n0.679569 0.433430 0.500000 N\n0.320430 0.433430 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:38:32.322548Z",
"updated_at": "2022-09-04T14:38:32.322569Z",
"structure_string": "Sr2 Y1 Tl1 Fe2 O7\n1.0\n3.825638 0.000000 -0.000000\n0.000000 3.825638 -0.000000\n0.000000 -0.000000 12.547794\nSr Y Tl Fe O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.198548 Sr\n0.500000 0.500000 0.801414 Sr\n0.500000 0.500000 0.500004 Y\n0.000000 0.000000 0.999982 Tl\n0.000000 0.000000 0.359161 Fe\n0.000000 0.000000 0.640845 Fe\n0.000000 0.500000 0.385770 O\n0.500000 0.000000 0.385770 O\n0.000000 0.500000 0.614258 O\n0.500000 0.000000 0.614258 O\n0.000000 0.000000 0.205476 O\n0.000000 0.000000 0.794533 O\n0.500000 0.500000 0.999983 O\n",
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{
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"created_at": "2022-09-04T14:36:33.477992Z",
"updated_at": "2022-09-04T14:36:33.478020Z",
"structure_string": "Na4 Mg2 H16 S4 O24\n1.0\n5.347444 0.000000 -0.998922\n0.000000 8.213124 0.000000\n0.077725 0.000000 11.101415\nNa Mg H S O\n4 2 16 4 24\ndirect\n0.878855 0.577910 0.136305 Na\n0.878855 0.922089 0.636305 Na\n0.121145 0.077910 0.363695 Na\n0.121145 0.422089 0.863695 Na\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.783819 0.359269 0.659936 H\n0.235957 0.719400 0.011070 H\n0.333547 0.701175 0.638240 H\n0.333547 0.798825 0.138241 H\n0.666454 0.201175 0.861759 H\n0.767596 0.946497 0.183464 H\n0.235958 0.780600 0.511069 H\n0.666453 0.298825 0.361759 H\n0.232404 0.446497 0.316536 H\n0.216182 0.859268 0.840063 H\n0.216182 0.640731 0.340064 H\n0.764043 0.280600 0.988930 H\n0.783818 0.140731 0.159936 H\n0.764042 0.219400 0.488930 H\n0.767596 0.553503 0.683464 H\n0.232404 0.053503 0.816536 H\n0.382086 0.291743 0.136255 S\n0.617914 0.708257 0.863745 S\n0.617913 0.791742 0.363745 S\n0.382087 0.208257 0.636255 S\n0.684008 0.863217 0.929456 O\n0.684008 0.636782 0.429456 O\n0.315992 0.363217 0.570543 O\n0.179884 0.713066 0.575287 O\n0.179883 0.786933 0.075287 O\n0.639422 0.726546 0.731277 O\n0.820116 0.286934 0.424712 O\n0.878880 0.463788 0.664311 O\n0.315992 0.136782 0.070544 O\n0.778243 0.925249 0.419505 O\n0.221757 0.425249 0.080494 O\n0.121121 0.963787 0.835689 O\n0.360578 0.273453 0.268723 O\n0.650746 0.171571 0.632162 O\n0.650746 0.328429 0.132162 O\n0.360578 0.226546 0.768723 O\n0.639422 0.773453 0.231277 O\n0.878880 0.036212 0.164311 O\n0.221757 0.074751 0.580494 O\n0.121120 0.536212 0.335689 O\n0.349254 0.828429 0.367838 O\n0.778243 0.574750 0.919505 O\n0.349255 0.671570 0.867838 O\n0.820117 0.213066 0.924712 O\n",
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{
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"structure_string": "K1 Be2 B1 O3 F2\n1.0\n4.152399 -0.037930 5.170293\n1.792569 3.745738 5.170293\n-0.060816 -0.037930 6.631037\nK Be B O F\n1 2 1 3 2\ndirect\n0.000000 0.000000 0.000000 K\n0.197983 0.197983 0.197983 Be\n0.802016 0.802017 0.802017 Be\n0.500000 0.500000 0.500000 B\n0.499999 0.191125 0.808875 O\n0.808875 0.500000 0.191125 O\n0.191125 0.808875 0.500000 O\n0.281988 0.281989 0.281988 F\n0.718011 0.718012 0.718011 F\n",
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{
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"structure_string": "Li4 Al2 Cr4 Sb2 O16\n1.0\n5.847101 -0.005946 0.026503\n2.956406 5.044630 0.026503\n-0.006831 -0.003910 9.542702\nLi Al Cr Sb O\n4 2 4 2 16\ndirect\n0.334201 0.334200 0.598241 Li\n0.665572 0.665571 0.093147 Li\n0.001577 0.001577 0.007031 Li\n0.998243 0.998241 0.513575 Li\n0.340277 0.830141 0.785678 Al\n0.830142 0.340276 0.785678 Al\n0.168479 0.660600 0.285981 Cr\n0.830068 0.830066 0.785808 Cr\n0.168800 0.168800 0.285630 Cr\n0.660601 0.168478 0.285981 Cr\n0.333970 0.333970 0.009397 Sb\n0.664786 0.664785 0.514175 Sb\n0.331747 0.331747 0.392761 O\n0.517061 0.517060 0.662728 O\n0.484764 0.032099 0.158577 O\n0.032100 0.484763 0.158577 O\n0.483095 0.483095 0.159431 O\n0.659831 0.659830 0.887234 O\n0.836470 0.323559 0.404998 O\n0.008099 0.008099 0.700531 O\n0.836529 0.836528 0.405963 O\n0.169691 0.676594 0.900275 O\n0.676594 0.169690 0.900275 O\n0.165122 0.165121 0.898323 O\n0.965479 0.513107 0.661723 O\n0.000046 0.000046 0.190949 O\n0.323560 0.836469 0.404998 O\n0.513108 0.965477 0.661723 O\n",
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"created_at": "2022-09-04T14:35:53.076549Z",
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"structure_string": "K4 Ni2 H24 C8 O28\n1.0\n6.628831 0.000000 0.000000\n0.000000 8.436481 -1.681406\n0.000000 0.004726 11.767578\nK Ni H C O\n4 2 24 8 28\ndirect\n0.660507 0.559785 0.877565 K\n0.160507 0.940216 0.622435 K\n0.839493 0.059785 0.377565 K\n0.339493 0.440215 0.122435 K\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.996243 0.286098 0.227891 H\n0.918087 0.825556 0.149819 H\n0.004553 0.679615 0.266947 H\n0.076399 0.600883 0.656684 H\n-0.004553 0.320385 0.733053 H\n0.785566 0.398234 0.614771 H\n0.915204 0.576427 0.149552 H\n0.503757 0.786099 0.727891 H\n0.496243 0.213902 0.272109 H\n0.418087 0.674444 0.350180 H\n0.495447 0.179615 0.766947 H\n0.081913 0.174444 0.850181 H\n0.504553 0.820385 0.233052 H\n0.581913 0.325556 0.649820 H\n0.423601 0.100882 0.156684 H\n0.415204 0.923573 0.350448 H\n0.584796 0.076427 0.649552 H\n0.214434 0.601766 0.385229 H\n0.714434 0.898234 0.114771 H\n0.576399 0.899118 0.843316 H\n0.084796 0.423573 0.850448 H\n0.285566 0.101767 0.885229 H\n0.923601 0.399118 0.343316 H\n0.003757 0.713902 0.772109 H\n0.690675 0.799361 0.543509 C\n0.671795 0.186450 0.957737 C\n0.190675 0.700639 0.956491 C\n0.828205 0.686449 0.457737 C\n0.171795 0.313551 0.542263 C\n0.309325 0.200639 0.456491 C\n0.328205 0.813551 0.042262 C\n0.809325 0.299361 0.043509 C\n0.482056 0.812165 0.812325 O\n0.232766 0.456483 0.571866 O\n0.515097 0.838473 0.318581 O\n0.012974 0.258965 0.579013 O\n0.517944 0.187836 0.187674 O\n0.767234 0.543517 0.428133 O\n0.267234 0.956483 0.071866 O\n0.243696 0.558581 0.924852 O\n0.487026 0.758965 0.079013 O\n0.732766 0.043517 0.928134 O\n0.145412 0.072076 0.862049 O\n0.854588 0.927925 0.137951 O\n0.028043 0.762077 0.925980 O\n0.971957 0.237923 0.074020 O\n0.987026 0.741035 0.420986 O\n0.015097 0.661527 0.181418 O\n0.756304 0.441419 0.075148 O\n0.354588 0.572075 0.362049 O\n0.256304 0.058581 0.424852 O\n0.645412 0.427925 0.637951 O\n0.743696 0.941419 0.575148 O\n0.512973 0.241035 0.920987 O\n0.484903 0.161527 0.681419 O\n0.982056 0.687836 0.687674 O\n0.528043 0.737924 0.574019 O\n0.471957 0.262077 0.425980 O\n0.984903 0.338473 0.818582 O\n0.017944 0.312164 0.312325 O\n",
"nsites": 66,
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"elements": [
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],
"chemical_system": "C-H-K-Ni-O",
"density": 2.1245226431985786,
"density_atomic": 0.10028219001919961,
"volume": 658.142786743727,
"volume_molar": 6.005194699923313,
"formula_full": "K4 Ni2 H24 C8 O28",
"formula_reduced": "K2NiH12(C2O7)2",
"formula_anonymous": "AB2C4D12E14",
"energy_above_hull": 3.4026035575757576,
"spacegroup": 14
},
{
"id": "jvasp-12690",
"created_at": "2022-09-04T14:38:16.119891Z",
"updated_at": "2022-09-04T14:38:16.119926Z",
"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n5.220306 0.017495 0.005720\n-0.388278 5.504658 0.025762\n-2.183429 -2.415443 6.721596\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.114688 0.534899 0.094629 Li\n0.525927 0.215439 0.853473 Li\n0.500812 0.882835 0.467193 Li\n0.753234 0.443261 0.643911 Li\n-0.001742 0.004513 0.022302 Cr\n0.008026 0.994491 0.509804 Cr\n0.641127 0.330265 0.252954 P\n0.365509 0.682960 0.795756 P\n0.349472 0.262986 0.096096 O\n0.685376 0.596591 0.411292 O\n0.639583 0.788167 0.963888 O\n0.836254 0.321433 0.127861 O\n0.692244 0.134063 0.365567 O\n0.376670 0.407307 0.672300 O\n0.322794 0.870637 0.672025 O\n0.120757 0.675949 0.877056 O\n0.838127 0.133758 0.723798 F\n0.159027 0.852079 0.291510 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cr-F-Li-O-P",
"density": 3.0852426656664576,
"density_atomic": 0.09297741197786327,
"volume": 193.59540792860065,
"volume_molar": 6.47699331686474,
"formula_full": "Li4 Cr2 P2 O8 F2",
"formula_reduced": "Li2CrPO4F",
"formula_anonymous": "ABCD2E4",
"energy_above_hull": 2.190453020277777,
"spacegroup": 1
}
]
}