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{
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{
"id": "jvasp-103766",
"created_at": "2022-09-04T14:36:31.897101Z",
"updated_at": "2022-09-04T14:36:31.897122Z",
"structure_string": "H10 C14 N2 O2\n1.0\n5.059188 -0.040573 0.381828\n0.010876 5.024006 0.349126\n0.228231 0.120739 9.762235\nH C N O\n10 14 2 2\ndirect\n0.602992 0.370538 0.020895 H\n0.032542 0.795762 0.981985 H\n0.810431 0.675623 0.758175 H\n0.927632 0.002457 0.555675 H\n0.249905 0.472215 0.680776 H\n0.423432 0.751811 0.921803 H\n0.889530 0.642712 0.214784 H\n0.174286 -0.001513 0.388679 H\n0.221819 0.361140 0.202261 H\n0.300049 0.550627 0.457896 H\n0.371483 0.295657 0.693811 C\n0.090776 0.189562 0.914543 C\n0.751847 0.030591 0.625865 C\n0.686354 0.848237 0.738719 C\n0.465995 0.890999 0.831058 C\n0.308859 0.116698 0.810205 C\n0.593440 0.254166 0.601402 C\n0.342231 0.001190 0.310427 C\n0.582685 0.211991 0.103257 C\n0.369973 0.204951 0.205050 C\n0.532335 0.799971 0.315819 C\n0.744832 0.801015 0.212913 C\n0.768468 0.006141 0.106373 C\n0.685482 0.450350 0.482956 C\n0.976718 0.986104 0.000252 N\n0.494208 0.597223 0.425261 N\n0.025208 0.427866 0.922242 O\n0.926920 0.476245 0.443395 O\n",
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{
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"created_at": "2022-09-04T14:38:01.678964Z",
"updated_at": "2022-09-04T14:38:01.678980Z",
"structure_string": "Li3 Mn3 Co1 O8\n1.0\n1.601850 -2.476174 -4.827265\n5.054827 1.492465 -2.402696\n-0.000000 -2.949130 4.827265\nLi Mn Co O\n3 3 1 8\ndirect\n0.000001 0.500000 0.000000 Li\n0.000001 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 -0.000000 0.500000 Mn\n0.499999 0.000000 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.256980 0.217347 0.237163 O\n0.257426 0.227724 0.742574 O\n0.762836 0.217347 0.237163 O\n0.762837 0.217347 0.743020 O\n0.237164 0.782653 0.256980 O\n0.237164 0.782653 0.762837 O\n0.742575 0.772276 0.257426 O\n0.743021 0.782653 0.762837 O\n",
"nsites": 15,
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"volume": 132.57286316050508,
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"formula_full": "Li3 Mn3 Co1 O8",
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{
"id": "jvasp-60063",
"created_at": "2022-09-04T14:37:33.242186Z",
"updated_at": "2022-09-04T14:37:33.242204Z",
"structure_string": "Si16 N16 O8\n1.0\n5.360716 0.000000 -1.226025\n-0.280399 5.353377 -1.226025\n-0.002899 -0.003054 12.320029\nSi N O\n16 16 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.956112 0.206112 0.412222 Si\n0.706112 0.456113 0.912222 Si\n0.043888 0.793889 0.587777 Si\n0.293888 0.543889 0.087777 Si\n0.331890 0.332104 0.664206 Si\n0.832104 0.831890 0.164206 Si\n0.832104 0.332318 0.164206 Si\n0.167682 0.667897 0.335793 Si\n0.668111 0.667897 0.335793 Si\n0.167897 0.667683 0.835793 Si\n0.167897 0.168111 0.835793 Si\n0.832318 0.332104 0.664206 Si\n0.500000 0.500001 0.500000 Si\n0.262426 0.749396 0.498790 N\n0.087201 0.573880 0.674402 N\n0.249396 0.762427 0.998790 N\n0.399477 0.412800 0.825597 N\n0.249396 0.236366 0.998790 N\n0.263635 0.250605 0.501209 N\n0.736366 0.749396 0.498790 N\n0.750605 0.763635 0.001209 N\n0.912799 0.899478 0.325597 N\n0.912799 0.426121 0.325597 N\n0.073879 0.587202 0.174402 N\n0.600523 0.587202 0.174402 N\n0.750605 0.237574 0.001209 N\n0.087201 0.100524 0.674403 N\n0.926121 0.412800 0.825597 N\n0.737574 0.250605 0.501209 N\n0.576535 0.541464 0.653068 O\n0.958537 0.923467 0.846931 O\n0.423466 0.458537 0.346931 O\n0.423466 0.888396 0.346931 O\n0.611606 0.076534 0.153068 O\n0.576535 0.111606 0.653068 O\n0.041463 0.076534 0.153069 O\n0.388395 0.923467 0.846931 O\n",
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"elements": [
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],
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"formula_full": "Si16 N16 O8",
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},
{
"id": "jvasp-43121",
"created_at": "2022-09-04T14:36:51.096304Z",
"updated_at": "2022-09-04T14:36:51.096315Z",
"structure_string": "Li2 V1 Cr1 O4\n1.0\n5.215158 -0.091867 -0.000000\n2.199809 4.729393 0.000000\n-3.707483 -2.318764 2.843277\nLi V Cr O\n2 1 1 4\ndirect\n0.250001 0.750000 0.500001 Li\n0.500001 0.499999 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.750001 0.250000 0.500001 Cr\n0.519220 0.019219 0.500001 O\n0.232530 0.232530 0.000000 O\n0.980782 0.480781 0.500001 O\n0.767471 0.767469 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"volume": 70.70269324165008,
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"formula_full": "Li2 V1 Cr1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-90862",
"created_at": "2022-09-04T14:36:08.134239Z",
"updated_at": "2022-09-04T14:36:08.134256Z",
"structure_string": "B2 C4 N2\n1.0\n4.277244 -0.836559 -0.559129\n-0.658461 4.281994 0.734822\n-0.765139 0.592398 4.148796\nB C N\n2 4 2\ndirect\n0.281095 0.209842 0.197021 B\n0.459829 0.031107 0.552993 B\n0.459076 0.552042 0.031947 C\n0.963936 0.539731 0.548123 C\n0.789737 0.713931 0.201869 C\n0.802045 0.209072 0.718049 C\n0.953791 0.040486 0.036973 N\n0.290489 0.703788 0.713023 N\n",
"nsites": 8,
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"elements": [
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],
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"volume": 70.69506948467627,
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"formula_full": "B2 C4 N2",
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"spacegroup": 5
},
{
"id": "jvasp-44918",
"created_at": "2022-09-04T14:38:01.498094Z",
"updated_at": "2022-09-04T14:38:01.498108Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n-2.892173 3.455412 2.432031\n-1.462651 2.458810 -7.117027\n-2.925313 -3.411190 -2.400899\nLi Ti Ni O\n4 2 4 10\ndirect\n0.500016 0.603421 0.698280 Li\n-0.000004 0.404189 0.797904 Li\n0.499995 0.794588 0.102696 Li\n0.000003 0.197326 0.401339 Li\n0.500005 0.196450 0.901781 Ti\n0.000006 0.596065 0.201976 Ti\n0.499995 0.991066 0.504471 Ni\n-0.000001 0.001537 0.999237 Ni\n-0.000004 0.795991 0.602002 Ni\n0.499996 0.404737 0.297622 Ni\n0.746760 0.401975 0.051711 O\n0.763125 0.794855 0.853787 O\n0.233819 0.600461 0.965593 O\n0.734394 0.198960 0.659954 O\n0.766167 0.600463 0.433939 O\n0.236874 0.794854 0.351365 O\n0.257780 0.011063 0.754430 O\n0.253240 0.401977 0.546313 O\n0.742222 0.011062 0.234513 O\n0.265597 0.198962 0.141082 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.11317240573921607,
"volume": 176.72152384995803,
"volume_molar": 5.3212094597307225,
"formula_full": "Li4 Ti2 Ni4 O10",
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"spacegroup": 5
},
{
"id": "jvasp-117087",
"created_at": "2022-09-04T14:38:48.506680Z",
"updated_at": "2022-09-04T14:38:48.506706Z",
"structure_string": "Li4 Fe6 Co2 O16\n1.0\n5.571043 0.000000 0.000000\n-2.785522 4.824664 0.000000\n-0.000000 -0.000000 9.204304\nLi Fe Co O\n4 6 2 16\ndirect\n0.333333 0.666666 0.893238 Li\n0.000000 0.000000 0.996024 Li\n0.000000 0.000000 0.496024 Li\n0.666666 0.333333 0.393238 Li\n0.825930 0.651859 0.712189 Fe\n0.348140 0.174070 0.712189 Fe\n0.825930 0.174070 0.712189 Fe\n0.174070 0.348140 0.212189 Fe\n0.174070 0.825929 0.212189 Fe\n0.651860 0.825929 0.212189 Fe\n0.333333 0.666666 0.487432 Co\n0.666666 0.333333 0.987432 Co\n0.332229 0.166115 0.102764 O\n0.833885 0.667770 0.102764 O\n0.666666 0.333333 0.597236 O\n0.519721 0.039444 0.842747 O\n0.519721 0.480278 0.842747 O\n0.667770 0.833885 0.602763 O\n0.480278 0.519721 0.342747 O\n0.039444 0.519721 0.342747 O\n0.166115 0.332229 0.602763 O\n0.000000 0.000000 0.806607 O\n0.000000 0.000000 0.306607 O\n0.333333 0.666666 0.097236 O\n0.960556 0.480278 0.842747 O\n0.166115 0.833885 0.602763 O\n0.480278 0.960555 0.342747 O\n0.833885 0.166115 0.102764 O\n",
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],
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"density_atomic": 0.11317838516898143,
"volume": 247.3970622411204,
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"formula_full": "Li4 Fe6 Co2 O16",
"formula_reduced": "Li2Fe3CoO8",
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"spacegroup": 186
},
{
"id": "jvasp-18489",
"created_at": "2022-09-04T14:36:59.929660Z",
"updated_at": "2022-09-04T14:36:59.929668Z",
"structure_string": "Li2 Ru2 O4\n1.0\n2.768126 0.000000 0.000000\n0.000000 4.996896 -0.000000\n0.000000 0.000000 5.109867\nLi Ru O\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.500001 0.500000 0.000000 Li\n0.500001 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.668834 0.753591 O\n0.000000 0.331167 0.246410 O\n0.500001 0.168834 0.746410 O\n0.500001 0.831167 0.253591 O\n",
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],
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"volume": 70.67987317451956,
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"formula_reduced": "LiRuO2",
"formula_anonymous": "ABC2",
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"spacegroup": 58
},
{
"id": "jvasp-46794",
"created_at": "2022-09-04T14:38:03.435017Z",
"updated_at": "2022-09-04T14:38:03.435040Z",
"structure_string": "Li6 Mn6 O12\n1.0\n5.115973 -0.007385 0.045835\n-0.079761 5.783444 0.002817\n-0.364380 -0.128068 7.162496\nLi Mn O\n6 6 12\ndirect\n0.409391 0.126861 0.176013 Li\n0.590609 0.873138 0.823989 Li\n0.912792 0.370827 0.167488 Li\n0.245289 0.880264 0.507928 Li\n0.087208 0.629172 0.832514 Li\n0.754711 0.119734 0.492074 Li\n0.083474 0.114654 0.832393 Mn\n0.242772 0.366622 0.494683 Mn\n0.757228 0.633376 0.505318 Mn\n0.591297 0.376946 0.837270 Mn\n0.408703 0.623052 0.162732 Mn\n0.916526 0.885344 0.167608 Mn\n0.084094 0.130240 0.336356 O\n0.266322 0.377520 0.996757 O\n0.233561 0.867463 0.015662 O\n0.733678 0.622478 0.003245 O\n0.766439 0.132536 0.984340 O\n0.397571 0.139189 0.675467 O\n0.433401 0.606291 0.661655 O\n0.915430 0.380232 0.661418 O\n0.915905 0.869759 0.663646 O\n0.566598 0.393708 0.338346 O\n0.602429 0.860809 0.324535 O\n0.084570 0.619766 0.338584 O\n",
"nsites": 24,
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"volume": 212.01821975807937,
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"formula_full": "Li6 Mn6 O12",
"formula_reduced": "LiMnO2",
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"spacegroup": 2
},
{
"id": "jvasp-12044",
"created_at": "2022-09-04T14:38:09.297638Z",
"updated_at": "2022-09-04T14:38:09.297648Z",
"structure_string": "Cr4 H4 O8\n1.0\n2.557479 -0.000030 4.075318\n-0.029903 6.030124 18.282447\n-0.014930 -0.000027 9.141231\nCr H O\n4 4 8\ndirect\n0.011738 0.000209 0.992496 Cr\n0.011737 0.249790 0.993333 Cr\n0.988264 0.500209 0.006668 Cr\n0.988264 0.749790 0.007506 Cr\n0.489947 0.250666 0.484882 H\n0.510054 0.499333 0.515120 H\n0.510057 0.750664 0.512458 H\n0.489946 0.999334 0.487545 H\n0.596926 0.001276 0.590691 O\n0.410812 0.251776 0.403657 O\n0.596928 0.248715 0.595814 O\n0.403074 0.501284 0.404188 O\n0.589190 0.498223 0.596345 O\n0.403075 0.748723 0.409311 O\n0.589191 0.751768 0.589255 O\n0.410811 0.998231 0.410747 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.994540362364856,
"density_atomic": 0.11319943823983154,
"volume": 141.34345760710738,
"volume_molar": 5.319938732594335,
"formula_full": "Cr4 H4 O8",
"formula_reduced": "CrHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 14
},
{
"id": "jvasp-117312",
"created_at": "2022-09-04T14:38:26.163670Z",
"updated_at": "2022-09-04T14:38:26.163696Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.930268 -0.006180 0.283286\n0.380612 5.893744 0.691173\n0.002789 0.010439 14.320951\nLi Mn O\n8 6 14\ndirect\n0.909412 0.199426 0.629814 Li\n0.500000 0.500000 0.500000 Li\n0.090588 0.800574 0.370186 Li\n0.360297 0.927560 0.782317 Li\n0.791862 0.643623 0.927351 Li\n0.208138 0.356376 0.072649 Li\n0.639703 0.072439 0.217683 Li\n0.500001 0.000000 0.500000 Li\n0.792986 0.143552 0.927226 Mn\n0.207015 0.856448 0.072774 Mn\n0.382409 0.435274 0.782935 Mn\n0.049351 0.274253 0.365027 Mn\n0.950649 0.725746 0.634973 Mn\n0.617592 0.564726 0.217065 Mn\n0.335612 0.391489 0.920864 O\n0.911198 0.672378 0.778421 O\n0.526348 0.507564 0.353200 O\n-0.002991 0.254336 0.490850 O\n0.423116 0.937735 0.641606 O\n0.088802 0.327621 0.221579 O\n0.664389 0.608511 0.079136 O\n0.840886 0.185378 0.789643 O\n0.576884 0.062265 0.358394 O\n0.002991 0.745664 0.509150 O\n0.473653 0.492435 0.646800 O\n0.751830 0.106289 0.064891 O\n0.248171 0.893711 0.935109 O\n0.159114 0.814621 0.210357 O\n",
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"elements": [
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],
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"density": 4.08964446953223,
"density_atomic": 0.11320660294632745,
"volume": 247.33539626902436,
"volume_molar": 5.319602040223014,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
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"spacegroup": 2
},
{
"id": "jvasp-44691",
"created_at": "2022-09-04T14:38:07.609589Z",
"updated_at": "2022-09-04T14:38:07.609610Z",
"structure_string": "Li4 Fe2 Cu2 O8\n1.0\n5.990745 -0.620264 -0.002689\n-0.254475 6.017391 -0.002689\n-2.869722 -2.700056 3.940587\nLi Fe Cu O\n4 2 2 8\ndirect\n0.000001 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.265577 0.734384 0.014461 O\n0.274725 0.194575 0.484657 O\n0.265616 0.734423 0.485539 O\n0.805424 0.725276 0.015343 O\n0.194576 0.274724 0.984658 O\n0.734384 0.265577 0.514461 O\n0.725276 0.805425 0.515343 O\n0.734424 0.265616 0.985540 O\n",
"nsites": 16,
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"O"
],
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"density": 4.635470903332879,
"density_atomic": 0.11320676584712344,
"volume": 141.33430877803454,
"volume_molar": 5.319594385491423,
"formula_full": "Li4 Fe2 Cu2 O8",
"formula_reduced": "Li2FeCuO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.84891999375,
"spacegroup": 74
}
]
}