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{
"id": "jvasp-112207",
"created_at": "2022-09-04T14:38:44.863230Z",
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"structure_string": "H26 C18\n1.0\n6.331047 0.013689 2.420651\n1.574676 6.499890 3.247704\n0.039510 -0.022210 8.246765\nH C\n26 18\ndirect\n0.504202 0.082493 0.103935 H\n0.861396 0.566682 0.768405 H\n0.138605 0.433319 0.231595 H\n0.726799 0.877074 0.317347 H\n0.273202 0.122926 0.682653 H\n0.252027 0.376952 0.658638 H\n0.943971 0.675106 0.401961 H\n0.056030 0.324895 0.598039 H\n0.093227 0.819940 0.557532 H\n0.906774 0.180060 0.442468 H\n0.328961 0.712876 0.413198 H\n0.671040 0.287124 0.586801 H\n0.288677 0.966412 0.401643 H\n0.747974 0.623048 0.341362 H\n0.977533 0.860374 0.823523 H\n0.711324 0.033589 0.598356 H\n0.495799 0.917507 0.896064 H\n0.661680 0.217238 0.886622 H\n0.373153 0.285197 0.932082 H\n0.626848 0.714804 0.067917 H\n0.338321 0.782762 0.113378 H\n-0.000566 0.624928 0.012785 H\n0.942490 0.165338 0.983356 H\n0.057511 0.834662 0.016644 H\n0.022468 0.139627 0.176477 H\n0.000567 0.375072 0.987215 H\n0.267973 0.811300 0.497705 C\n0.631003 0.679221 0.599635 C\n0.732028 0.188701 0.502295 C\n0.075541 0.755532 0.924351 C\n0.924460 0.244468 0.075649 C\n0.489553 0.765963 0.005202 C\n0.510448 0.234037 0.994798 C\n0.368999 0.320779 0.400364 C\n0.501223 0.388181 0.077650 C\n0.609289 0.271319 0.356023 C\n0.309603 0.694495 0.828864 C\n0.690398 0.305505 0.171135 C\n0.498778 0.611819 0.922349 C\n0.694349 0.610981 0.758174 C\n0.305652 0.389019 0.241826 C\n0.229312 0.285478 0.594280 C\n0.390713 0.728681 0.643976 C\n0.770689 0.714523 0.405719 C\n",
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{
"id": "jvasp-112187",
"created_at": "2022-09-04T14:38:46.296194Z",
"updated_at": "2022-09-04T14:38:46.296209Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.601788 -0.150949 -0.499597\n-2.044066 5.786708 -0.740957\n0.241452 -0.161513 9.417979\nSn H C Cl\n2 8 4 4\ndirect\n0.645061 0.775087 0.731977 Sn\n0.367439 0.264272 0.222201 Sn\n0.182199 0.330599 0.481020 H\n0.240376 0.900818 0.010743 H\n0.772173 0.138580 0.943414 H\n0.830293 0.708751 0.473156 H\n0.764321 0.449106 0.551677 H\n0.322580 0.167030 0.937012 H\n0.689961 0.872384 0.017163 H\n0.248174 0.590246 0.402499 H\n0.348353 0.464791 0.433822 C\n0.664140 0.574558 0.520354 C\n0.174289 0.052204 0.001247 C\n0.838251 -0.012809 0.952917 C\n0.844929 0.532264 0.150715 Cl\n0.637633 0.013725 0.303956 Cl\n0.374871 0.025634 0.650220 Cl\n0.167583 0.507119 0.803484 Cl\n",
"nsites": 18,
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"elements": [
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"chemical_system": "C-Cl-H-Sn",
"density": 2.9161183513067073,
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{
"id": "jvasp-112114",
"created_at": "2022-09-04T14:38:44.900566Z",
"updated_at": "2022-09-04T14:38:44.900595Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.923157 -0.079124 -0.566920\n-1.117224 4.318933 -0.110185\n-0.102407 0.031104 11.937805\nCd H C O\n1 12 8 4\ndirect\n0.195883 0.654999 0.180508 Cd\n0.685705 0.803006 0.583438 H\n0.773121 0.026510 0.900337 H\n0.955094 0.420264 0.953679 H\n0.063915 0.944573 0.774283 H\n0.439330 0.943197 0.713101 H\n0.952514 0.366657 0.647929 H\n0.043221 0.806223 0.512746 H\n0.348644 0.503688 0.848258 H\n0.706150 0.506854 0.777569 H\n0.436754 0.889694 0.407342 H\n0.618742 0.283423 0.460708 H\n0.327944 0.365305 0.586753 H\n0.511604 0.173827 0.024979 C\n0.708088 0.239823 0.924953 C\n0.505686 0.354682 0.820742 C\n0.276327 0.094171 0.734880 C\n0.886171 0.955208 0.540274 C\n0.683768 0.070121 0.436074 C\n0.880216 0.136167 0.336040 C\n0.115520 0.215691 0.626147 C\n0.280611 0.913828 0.023328 O\n0.111199 0.396174 0.337694 O\n0.805436 0.925326 0.254109 O\n0.586342 0.384709 0.106892 O\n",
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"formula_full": "Cd1 H12 C8 O4",
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{
"id": "jvasp-112222",
"created_at": "2022-09-04T14:38:45.011140Z",
"updated_at": "2022-09-04T14:38:45.011164Z",
"structure_string": "H20 C12\n1.0\n4.960889 0.017394 1.333263\n1.045104 5.628126 2.002003\n-0.022755 0.038126 8.250153\nH C\n20 12\ndirect\n0.819574 0.911901 0.444015 H\n0.830010 0.515207 0.826609 H\n0.169988 0.484794 0.173390 H\n0.917188 0.772427 0.662707 H\n0.082810 0.227573 0.337292 H\n0.586894 0.382226 0.322608 H\n0.215069 0.635030 0.884262 H\n0.784929 0.364970 0.115737 H\n0.211164 0.198464 0.974976 H\n0.788834 0.801537 0.025024 H\n0.413104 0.617774 0.677391 H\n0.447470 0.752917 0.092090 H\n0.570089 0.211195 0.612787 H\n0.429909 0.788806 0.387212 H\n0.478583 0.952654 0.776875 H\n0.521416 0.047347 0.223124 H\n0.988470 0.105547 0.763533 H\n0.011528 0.894454 0.236466 H\n0.180424 0.088100 0.555984 H\n0.552528 0.247084 0.907909 H\n0.254535 0.540421 0.784815 C\n0.745464 0.459579 0.215184 C\n0.361797 0.274739 0.860280 C\n0.638201 0.725261 0.139719 C\n0.407715 0.144618 0.722294 C\n0.029202 0.448263 0.581275 C\n0.142763 0.185622 0.652681 C\n0.857235 0.814379 0.347318 C\n0.970797 0.551738 0.418724 C\n0.009689 0.418746 0.285462 C\n0.592283 0.855383 0.277705 C\n0.990309 0.581254 0.714537 C\n",
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{
"id": "jvasp-116895",
"created_at": "2022-09-04T14:38:45.013333Z",
"updated_at": "2022-09-04T14:38:45.013367Z",
"structure_string": "Li4 Fe2 F10\n1.0\n5.049605 -0.170681 -0.085306\n-2.578332 4.496334 -1.673614\n0.292723 0.130131 7.144664\nLi Fe F\n4 2 10\ndirect\n0.497919 0.997538 0.499730 Li\n0.147834 0.301273 0.190431 Li\n0.848160 0.693870 0.809002 Li\n0.497976 -0.002480 -0.000282 Li\n0.897896 0.784081 0.293031 Fe\n0.097980 0.210999 0.706385 Fe\n0.562921 0.406722 0.160941 F\n0.867653 0.364264 0.650040 F\n0.239843 0.179420 0.450274 F\n0.128183 0.630789 0.349403 F\n0.293611 0.015771 0.750058 F\n0.756005 0.815660 0.549133 F\n0.924903 0.173207 0.935362 F\n0.071049 0.821885 0.064084 F\n0.433007 0.588348 0.838453 F\n0.702245 0.979284 0.249346 F\n",
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"elements": [
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"density": 3.41055372272773,
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"volume": 160.3976264951779,
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{
"id": "jvasp-112913",
"created_at": "2022-09-04T14:38:45.087825Z",
"updated_at": "2022-09-04T14:38:45.087851Z",
"structure_string": "Li7 Co5 O12\n1.0\n4.653413 -0.005650 -1.613927\n-0.354623 5.559015 -1.044861\n-0.001329 -0.040889 7.481696\nLi Co O\n7 5 12\ndirect\n0.500401 0.261086 0.999849 Li\n0.514455 0.418439 0.675616 Li\n0.499599 0.738915 0.000152 Li\n0.508380 0.917542 0.669144 Li\n0.491620 0.082459 0.330856 Li\n0.485545 0.581562 0.324384 Li\n0.000000 0.500000 0.000000 Li\n0.002712 0.665615 0.670201 Co\n0.997287 0.334386 0.329799 Co\n0.997019 0.830184 0.329446 Co\n0.000000 0.000000 0.000000 Co\n0.002981 0.169817 0.670555 Co\n0.223558 0.278157 0.168033 O\n0.779061 0.043055 0.171809 O\n0.776098 0.194233 0.832305 O\n0.768563 0.546139 0.185752 O\n0.776442 0.721843 0.831967 O\n0.785770 0.877618 0.508597 O\n0.783604 0.376963 0.509603 O\n0.231437 0.453862 0.814248 O\n0.216396 0.623038 0.490397 O\n0.220939 0.956946 0.828191 O\n0.214230 0.122383 0.491403 O\n0.223902 0.805768 0.167695 O\n",
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{
"id": "jvasp-112914",
"created_at": "2022-09-04T14:38:45.142182Z",
"updated_at": "2022-09-04T14:38:45.142216Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.772613 0.021218 1.043509\n0.680186 6.337507 0.441842\n0.037805 0.017894 7.570748\nLi Mn Co O\n8 2 4 14\ndirect\n0.715454 0.580652 0.071015 Li\n0.423839 0.143178 0.657272 Li\n0.148468 0.727947 0.204463 Li\n0.576161 0.856822 0.342729 Li\n0.284545 0.419348 0.928985 Li\n-0.000000 -0.000000 0.500000 Li\n0.851531 0.272053 0.795537 Li\n0.500000 0.000000 0.000000 Li\n0.639405 0.718967 0.719857 Mn\n0.360594 0.281033 0.280143 Mn\n0.213901 0.571835 0.571452 Co\n0.929533 0.141337 0.141314 Co\n0.070466 0.858663 0.858686 Co\n0.786098 0.428165 0.428549 Co\n0.758308 0.979439 0.747930 O\n0.963327 0.587146 0.807454 O\n0.676394 0.159859 0.381143 O\n0.392289 0.714611 0.945769 O\n0.840635 0.870372 0.096683 O\n0.537633 0.444037 0.663733 O\n0.241691 0.020561 0.252070 O\n0.108765 0.305608 0.522834 O\n0.462366 0.555963 0.336267 O\n0.159364 0.129629 0.903317 O\n0.891235 0.694393 0.477166 O\n0.323606 0.840142 0.618857 O\n0.036672 0.412854 0.192546 O\n0.607710 0.285390 0.054231 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
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"created_at": "2022-09-04T14:38:45.162857Z",
"updated_at": "2022-09-04T14:38:45.162879Z",
"structure_string": "Sr2 Ca2 Ni2 P4 O16\n1.0\n5.534365 0.023110 -1.127025\n-1.504257 6.297415 -2.261725\n0.056290 0.017548 9.292460\nSr Ca Ni P O\n2 2 2 4 16\ndirect\n0.271276 0.805053 0.067342 Sr\n0.728723 0.194948 0.932658 Sr\n0.016985 0.422814 0.663515 Ca\n-0.016986 0.577188 0.336485 Ca\n0.645270 0.850512 0.557783 Ni\n0.354729 0.149489 0.442217 Ni\n0.156494 0.968293 0.703161 P\n0.843505 0.031708 0.296839 P\n0.385253 0.418112 0.225413 P\n0.614746 0.581889 0.774587 P\n0.357415 0.199173 0.241974 O\n0.633012 0.962117 0.371072 O\n0.589764 0.408431 0.609461 O\n0.410235 0.591570 0.390539 O\n0.143328 0.432150 0.118979 O\n0.735927 0.002632 0.125948 O\n0.264072 -0.002631 0.874053 O\n0.642584 0.800828 0.758026 O\n0.010837 0.735682 0.596889 O\n0.391646 0.538446 0.840896 O\n0.953485 0.101798 0.693423 O\n0.046514 0.898203 0.306577 O\n0.608353 0.461556 0.159104 O\n0.856671 0.567851 0.881022 O\n0.989162 0.264319 0.403111 O\n0.366987 0.037884 0.628928 O\n",
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"formula_full": "Sr2 Ca2 Ni2 P4 O16",
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},
{
"id": "jvasp-112921",
"created_at": "2022-09-04T14:38:45.312978Z",
"updated_at": "2022-09-04T14:38:45.313012Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.991284 0.184424 -0.582090\n-1.916500 5.237719 -0.977100\n0.080217 -0.102669 7.503987\nLi Mn O\n7 5 12\ndirect\n0.501260 0.748804 0.000901 Li\n0.499523 0.079837 0.343806 Li\n0.493202 0.407588 0.658741 Li\n0.498739 0.251195 -0.000901 Li\n0.506798 0.592411 0.341259 Li\n0.500476 0.920162 0.656194 Li\n0.000000 -0.000000 0.500000 Li\n-0.001340 0.328983 0.826372 Mn\n0.000451 0.164498 0.170910 Mn\n0.001340 0.671017 0.173629 Mn\n-0.000450 0.835502 0.829091 Mn\n0.000000 0.500000 0.500000 Mn\n0.231578 0.774751 0.408763 O\n0.779185 0.549440 0.921804 O\n0.768105 0.876791 0.239815 O\n0.768421 0.225248 0.591237 O\n0.774487 0.049293 0.918744 O\n0.771992 0.380592 0.253108 O\n0.771737 0.704473 0.592871 O\n0.225512 0.950706 0.081257 O\n0.228262 0.295526 0.407130 O\n0.228008 0.619407 0.746892 O\n0.220814 0.450559 0.078196 O\n0.231894 0.123208 0.760185 O\n",
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"formula_full": "Li7 Mn5 O12",
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{
"id": "jvasp-116791",
"created_at": "2022-09-04T14:38:45.330398Z",
"updated_at": "2022-09-04T14:38:45.330422Z",
"structure_string": "Li2 Co2 P4 O14\n1.0\n6.119144 0.023011 0.443103\n0.679033 5.630615 2.433019\n0.050953 0.005644 6.621808\nLi Co P O\n2 2 4 14\ndirect\n0.016040 0.712858 0.822384 Li\n0.983958 0.287142 0.177616 Li\n0.637481 0.087084 0.788994 Co\n0.362517 0.912916 0.211007 Co\n0.595733 0.651661 0.654662 P\n0.874212 0.782268 0.235775 P\n0.125786 0.217732 0.764225 P\n0.404266 0.348339 0.345338 P\n0.613155 0.213430 0.474915 O\n0.042393 0.937973 0.252395 O\n0.787994 0.638988 0.477672 O\n0.212004 0.361012 0.522328 O\n0.037947 0.391260 0.862927 O\n0.962052 0.608740 0.137073 O\n0.319127 0.225521 0.211862 O\n0.680872 0.774479 0.788138 O\n0.386844 0.786570 0.525086 O\n0.333529 0.040281 0.883635 O\n0.423134 0.606041 0.195431 O\n0.576865 0.393959 0.804569 O\n0.957606 0.062027 0.747605 O\n0.666469 0.959719 0.116365 O\n",
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{
"id": "jvasp-112932",
"created_at": "2022-09-04T14:38:45.378277Z",
"updated_at": "2022-09-04T14:38:45.378300Z",
"structure_string": "Sr1 H16 O10\n1.0\n6.153468 0.026599 -0.180846\n0.001097 6.160391 -0.019546\n-0.079906 0.093402 5.753237\nSr H O\n1 16 10\ndirect\n-0.000022 -0.001919 -0.004872 Sr\n0.079148 0.714870 0.478700 H\n0.256977 0.630626 0.317029 H\n0.947598 0.475130 0.213381 H\n0.529227 -0.012017 0.226984 H\n0.600958 0.742619 0.267409 H\n0.367950 0.291478 0.298426 H\n0.285982 0.096156 0.448716 H\n0.706158 0.399907 0.247423 H\n0.743265 0.365379 0.673104 H\n0.293714 0.596393 0.742560 H\n0.052209 0.521206 0.776170 H\n0.470840 0.008160 0.763529 H\n0.399328 0.253552 0.723094 H\n0.713998 0.900028 0.541846 H\n0.631825 0.704516 0.691819 H\n-0.079127 0.281346 0.511043 H\n0.660319 0.891234 0.230889 O\n0.299328 0.140688 0.283412 O\n0.894689 0.296193 0.678588 O\n0.148661 0.649797 0.795799 O\n0.511186 0.486193 0.626569 O\n0.700444 0.855336 0.707055 O\n0.488929 0.509976 0.363688 O\n0.851078 0.346583 0.193749 O\n0.339827 0.104988 0.759581 O\n0.105514 0.699799 0.311234 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 2.008822391194635,
"density_atomic": 0.12384500438629158,
"volume": 218.01444582926297,
"volume_molar": 4.8626432611008035,
"formula_full": "Sr1 H16 O10",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy_above_hull": 3.029056344814815,
"spacegroup": 2
},
{
"id": "jvasp-116867",
"created_at": "2022-09-04T14:38:45.402311Z",
"updated_at": "2022-09-04T14:38:45.402328Z",
"structure_string": "Li4 Mn2 Ni3 O10\n1.0\n4.701397 0.045974 -1.607255\n-1.326590 4.769151 -1.063739\n-0.016558 -0.115861 7.504504\nLi Mn Ni O\n4 2 3 10\ndirect\n0.087736 0.767478 0.591129 Li\n0.691732 0.595891 0.217482 Li\n0.308268 0.404108 0.782516 Li\n0.912264 0.232521 0.408869 Li\n0.295789 0.898048 0.308006 Mn\n0.704210 0.101951 0.691993 Mn\n0.500000 -0.000000 -0.000000 Ni\n0.896937 0.695129 0.896581 Ni\n0.103063 0.304870 0.103417 Ni\n0.712149 0.327065 0.946898 O\n0.464114 0.220161 0.232554 O\n0.898539 0.437939 0.669633 O\n0.101461 0.562060 0.330366 O\n0.913026 0.932913 0.143642 O\n0.287851 0.672934 0.053101 O\n0.687618 0.890872 0.450476 O\n0.312382 0.109127 0.549523 O\n0.535886 0.779837 0.767444 O\n0.086974 0.067085 0.856356 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.688725293410516,
"density_atomic": 0.11325119842201016,
"volume": 167.76864408268713,
"volume_molar": 5.317507314633068,
"formula_full": "Li4 Mn2 Ni3 O10",
"formula_reduced": "Li4Mn2Ni3O10",
"formula_anonymous": "A2B3C4D10",
"energy_above_hull": 2.465435088566243,
"spacegroup": 2
}
]
}