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{
"id": "jvasp-112867",
"created_at": "2022-09-04T14:38:42.814698Z",
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"structure_string": "Ag2 H6 Br2 N2\n1.0\n5.884654 -0.000000 0.000000\n0.000000 4.212099 0.507468\n-0.000000 -0.105519 6.719163\nAg H Br N\n2 6 2 2\ndirect\n0.749999 0.342579 0.028909 Ag\n0.250000 0.657421 0.971091 Ag\n0.749999 0.381326 0.432013 H\n0.250000 0.618674 0.567987 H\n0.890778 0.692307 0.322374 H\n0.390778 0.307692 0.677626 H\n0.109221 0.307692 0.677626 H\n0.609221 0.692307 0.322374 H\n0.749999 0.979848 0.750205 Br\n0.250000 0.020151 0.249795 Br\n0.749999 0.551970 0.311770 N\n0.250000 0.448030 0.688229 N\n",
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{
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"structure_string": "Li4 Ti2 Co6 O16\n1.0\n5.689920 0.000025 0.000029\n-2.844938 4.927577 -0.000058\n0.000064 -0.000111 9.206595\nLi Ti Co O\n4 2 6 16\ndirect\n0.333346 0.666695 0.893110 Li\n-0.000075 -0.000076 0.997995 Li\n0.000074 -0.000004 0.497995 Li\n0.666653 0.333348 0.393110 Li\n0.333381 0.666695 0.495460 Ti\n0.666619 0.333315 0.995460 Ti\n0.830168 0.169929 0.715017 Co\n0.830160 0.660268 0.715023 Co\n0.339819 0.169931 0.715017 Co\n0.169832 0.339760 0.215017 Co\n0.169840 0.830107 0.215023 Co\n0.660181 0.830113 0.215017 Co\n0.328967 0.164490 0.099886 O\n0.835435 0.670950 0.099909 O\n0.666721 0.333370 0.609499 O\n0.518425 0.036809 0.835254 O\n0.518425 0.481664 0.835266 O\n0.671033 0.835523 0.599885 O\n0.481574 0.518384 0.335254 O\n0.036753 0.518400 0.335271 O\n0.164561 0.329056 0.599894 O\n0.000048 0.000049 0.807315 O\n-0.000048 0.000001 0.307315 O\n0.333279 0.666648 0.109499 O\n0.963246 0.481648 0.835271 O\n0.164565 0.835514 0.599909 O\n0.481575 0.963239 0.335266 O\n0.835439 0.164496 0.099894 O\n",
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{
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"updated_at": "2022-09-04T14:38:46.578623Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.277124 0.000000 0.000000\n-0.000000 7.809347 2.140980\n-0.000000 0.124328 8.251017\nLi Co Si O\n4 4 4 16\ndirect\n0.841030 0.030438 0.076978 Li\n0.332485 0.496263 0.282960 Li\n0.158969 0.030439 0.576978 Li\n0.667514 0.496263 0.782960 Li\n0.332578 0.134137 0.200962 Co\n0.832795 0.626081 0.393292 Co\n0.667421 0.134137 0.700962 Co\n0.167204 0.626081 0.893292 Co\n0.169495 0.261870 0.821969 Si\n0.337138 0.752028 0.513965 Si\n0.830504 0.261870 0.321969 Si\n0.662862 0.752028 0.013964 Si\n0.312736 0.434249 0.843595 O\n0.214447 0.786372 0.685332 O\n0.871385 0.302028 0.764041 O\n0.320802 0.188331 0.681783 O\n0.624968 0.673394 0.556323 O\n0.316363 0.947419 0.387521 O\n0.177204 0.614814 0.438443 O\n0.375031 0.673394 0.056323 O\n0.687264 0.434249 0.343594 O\n0.785552 0.786372 0.185332 O\n0.128614 0.302028 0.264041 O\n0.679197 0.188331 0.181782 O\n0.822795 0.614814 0.938443 O\n0.175263 0.113783 0.006637 O\n0.824736 0.113783 0.506637 O\n0.683637 0.947419 0.887521 O\n",
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{
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"updated_at": "2022-09-04T14:38:31.163146Z",
"structure_string": "Li1 In1 I4 O12\n1.0\n4.859398 -0.000537 -0.002564\n0.074789 6.502526 -0.018558\n0.114977 0.741456 8.585878\nLi In I O\n1 1 4 12\ndirect\n0.500000 0.000000 0.500000 Li\n0.500001 0.500000 0.500000 In\n0.513692 0.802127 0.157730 I\n0.009238 0.280291 0.235934 I\n0.990764 0.719710 0.764067 I\n0.486309 0.197874 0.842271 I\n0.777384 0.508361 0.694273 O\n0.777655 0.936632 0.690682 O\n0.350890 0.230175 0.637712 O\n0.243662 0.734383 0.601528 O\n0.756339 0.265617 0.398473 O\n0.222617 0.491640 0.305727 O\n0.222346 0.063369 0.309319 O\n0.288057 0.960495 0.899189 O\n0.711944 0.039506 0.100811 O\n0.746597 0.619665 0.071202 O\n0.649112 0.769826 0.362289 O\n0.253404 0.380335 0.928798 O\n",
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{
"id": "jvasp-119543",
"created_at": "2022-09-04T14:38:35.264377Z",
"updated_at": "2022-09-04T14:38:35.264402Z",
"structure_string": "Li6 Mn4 V2 O12\n1.0\n2.838560 0.000004 -0.000001\n-0.000014 13.206079 3.046011\n0.000003 0.012037 5.789197\nLi Mn V O\n6 4 2 12\ndirect\n1.000001 0.666667 0.166667 Li\n0.500000 0.166666 0.166669 Li\n-0.000000 0.002093 0.489331 Li\n0.500000 0.502093 0.489331 Li\n-0.000000 0.331240 0.844006 Li\n0.500000 0.831241 0.844005 Li\n0.500001 0.507512 -0.004865 Mn\n0.500001 0.825822 0.338200 Mn\n0.000000 0.007511 -0.004865 Mn\n0.000000 0.325822 0.338201 Mn\n0.000000 0.666667 0.666667 V\n0.500000 0.166666 0.666669 V\n-0.000000 0.174265 0.899292 O\n-0.000000 0.507091 0.761529 O\n0.499999 0.007090 0.761529 O\n0.000000 0.826243 0.571807 O\n0.500000 0.326242 0.571808 O\n0.000001 0.829566 0.109296 O\n0.500001 0.329566 0.109297 O\n0.000000 0.503768 0.224040 O\n0.500000 0.003767 0.224040 O\n0.000000 0.159068 0.434046 O\n0.500000 0.659068 0.434044 O\n0.500000 0.674265 0.899291 O\n",
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"formula_full": "Li6 Mn4 V2 O12",
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{
"id": "jvasp-21118",
"created_at": "2022-09-04T14:38:35.262275Z",
"updated_at": "2022-09-04T14:38:35.262302Z",
"structure_string": "Ba3 B3 P3 O15\n1.0\n3.581776 -6.203818 -0.000000\n3.581776 6.203818 0.000000\n0.000000 0.000000 7.039395\nBa B P O\n3 3 3 15\ndirect\n0.000000 0.394932 0.333333 Ba\n0.605069 0.605069 0.000000 Ba\n0.394932 0.000000 0.666667 Ba\n0.093533 0.093533 0.000000 B\n0.906468 0.000000 0.666667 B\n0.000000 0.906468 0.333333 B\n0.000000 0.390382 0.833332 P\n0.609619 0.609619 0.500000 P\n0.390382 0.000000 0.166667 P\n0.571211 0.142794 0.300183 O\n0.860281 0.182805 0.703718 O\n0.322526 0.139720 0.037051 O\n0.817196 0.677475 0.370385 O\n0.139720 0.322526 0.962948 O\n0.677475 0.817196 0.629615 O\n0.959942 0.000000 0.166667 O\n0.428790 0.571584 0.366484 O\n0.428417 0.857207 0.033151 O\n0.142794 0.571211 0.699816 O\n0.571584 0.428790 0.633516 O\n0.000000 0.959942 0.833332 O\n0.040059 0.040059 0.500000 O\n0.182805 0.860281 0.296282 O\n0.857207 0.428417 0.966849 O\n",
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{
"id": "jvasp-56602",
"created_at": "2022-09-04T14:38:35.254279Z",
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"structure_string": "Ba1 Li2 Mg2 Si2\n1.0\n4.435566 0.013289 7.977883\n2.078939 3.918220 7.977883\n0.022020 0.013289 9.128001\nBa Li Mg Si\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.429569 0.429570 0.429568 Li\n0.570431 0.570431 0.570430 Li\n0.135777 0.135777 0.135777 Mg\n0.864224 0.864224 0.864221 Mg\n0.242028 0.242028 0.242028 Si\n0.757972 0.757972 0.757970 Si\n",
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{
"id": "jvasp-112822",
"created_at": "2022-09-04T14:38:44.439691Z",
"updated_at": "2022-09-04T14:38:44.439735Z",
"structure_string": "Li3 Fe4 O3 F9\n1.0\n5.398554 0.034157 -0.985384\n-1.048382 5.484273 -0.845413\n0.136343 0.291554 6.660006\nLi Fe O F\n3 4 3 9\ndirect\n0.040885 0.005002 0.032243 Li\n0.820822 0.634150 0.343186 Li\n0.262988 0.590740 0.142613 Li\n0.745740 0.433461 0.840612 Fe\n0.165116 0.353395 0.612685 Fe\n0.596963 0.145836 0.365889 Fe\n0.393159 0.860298 0.661984 Fe\n0.474053 0.584697 0.765779 O\n0.807492 0.355486 0.568805 O\n0.339910 0.121760 0.512609 O\n0.894722 0.669724 0.076438 F\n0.628944 0.095822 0.868230 F\n0.099858 0.333955 0.909118 F\n0.886178 0.147608 0.242414 F\n0.177222 0.612596 0.421868 F\n0.091539 0.853987 0.766227 F\n0.518418 0.406493 0.231613 F\n0.674496 0.867458 0.485797 F\n0.381483 0.927528 0.151905 F\n",
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{
"id": "jvasp-119542",
"created_at": "2022-09-04T14:38:35.213445Z",
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"structure_string": "Li4 Cr2 P4 O14\n1.0\n5.302177 0.025123 0.000959\n-2.442950 6.592284 -0.000445\n-0.001562 -0.000005 8.455035\nLi Cr P O\n4 2 4 14\ndirect\n0.241786 0.901621 0.828567 Li\n0.758215 0.098378 0.328567 Li\n0.414910 0.635112 0.652087 Li\n0.585088 0.364886 0.152086 Li\n0.457872 0.267034 0.510560 Cr\n0.542128 0.732965 0.010561 Cr\n0.172524 0.929979 0.215374 P\n0.827475 0.070019 0.715374 P\n0.166481 0.520944 0.310485 P\n0.833519 0.479056 0.810486 P\n0.636050 0.469598 0.675818 O\n0.363949 0.530400 0.175818 O\n0.883558 0.381991 0.277333 O\n0.116441 0.618006 0.777334 O\n0.832554 0.250442 0.837144 O\n0.167446 0.749557 0.337143 O\n0.109453 0.065663 0.699301 O\n0.296879 0.895705 0.057976 O\n0.372134 0.119833 0.296222 O\n0.627867 0.880166 0.796223 O\n0.274997 0.470861 0.467187 O\n0.890548 0.934337 0.199301 O\n0.703120 0.104293 0.557976 O\n0.725004 0.529137 0.967187 O\n",
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{
"id": "jvasp-112176",
"created_at": "2022-09-04T14:38:45.984841Z",
"updated_at": "2022-09-04T14:38:45.984873Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.717754 0.118743 0.379725\n1.427753 4.346905 0.533581\n0.311841 0.109895 10.403377\nCd H C O\n1 8 6 4\ndirect\n0.721121 0.228993 0.798208 Cd\n0.565970 0.502592 0.484490 H\n0.185948 0.370072 0.483139 H\n0.212072 0.013952 0.362132 H\n0.625730 0.564079 0.234516 H\n0.256275 0.087910 0.113276 H\n0.876294 0.955329 0.111939 H\n0.816600 0.893913 0.361888 H\n0.230292 0.443993 0.234287 H\n0.362938 0.739864 0.985493 C\n0.189771 0.873083 0.114024 C\n0.311276 0.651272 0.235674 C\n0.079323 0.718098 0.610927 C\n0.252496 0.584876 0.482395 C\n0.131050 0.806691 0.360741 C\n0.542656 0.449808 0.986550 O\n0.899607 0.008154 0.609874 O\n0.122118 0.530874 0.716142 O\n0.320136 0.927085 0.880277 O\n",
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"formula_full": "Cd1 H8 C6 O4",
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{
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"created_at": "2022-09-04T14:38:40.384598Z",
"updated_at": "2022-09-04T14:38:40.384619Z",
"structure_string": "Mg2 Cr2 Ga2 S8\n1.0\n6.273519 -0.000001 3.612681\n2.067277 5.933190 3.663547\n-0.011301 0.021943 7.273058\nMg Cr Ga S\n2 2 2 8\ndirect\n0.873862 0.876138 0.876139 Mg\n0.126140 0.123861 0.123861 Mg\n0.500001 0.500000 -0.000000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.500001 0.500000 0.499999 Ga\n0.000001 0.499999 0.500002 Ga\n0.733079 0.740753 0.740753 S\n0.266367 0.252473 0.714794 S\n0.266367 0.714792 0.252474 S\n0.714585 0.259246 0.259247 S\n0.733634 0.285206 0.747526 S\n0.285417 0.740752 0.740753 S\n0.266922 0.259247 0.259247 S\n0.733635 0.747525 0.285207 S\n",
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{
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"created_at": "2022-09-04T14:38:35.209533Z",
"updated_at": "2022-09-04T14:38:35.209561Z",
"structure_string": "Ag4 C4 S4 N4\n1.0\n3.908398 0.000000 0.000000\n0.000000 7.109360 0.000000\n0.000000 -0.000000 11.274518\nAg C S N\n4 4 4 4\ndirect\n0.500000 0.336003 0.633730 Ag\n0.000000 0.836003 0.866271 Ag\n0.500000 0.663997 0.366271 Ag\n0.000000 0.163997 0.133730 Ag\n0.000000 0.360133 0.869507 C\n0.000000 0.639867 0.130493 C\n0.500000 0.139867 0.369507 C\n0.500000 0.860133 0.630493 C\n0.000000 0.492256 0.749333 S\n0.500000 0.007744 0.249333 S\n0.500000 0.992256 0.750668 S\n0.000000 0.507744 0.250667 S\n0.000000 0.262931 0.953843 N\n0.500000 0.237069 0.453843 N\n0.500000 0.762931 0.546157 N\n0.000000 0.737069 0.046157 N\n",
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"formula_reduced": "AgCSN",
"formula_anonymous": "ABCD",
"energy_above_hull": 3.2561651275,
"spacegroup": 58
}
]
}