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{
"id": "jvasp-43727",
"created_at": "2022-09-04T14:38:16.010251Z",
"updated_at": "2022-09-04T14:38:16.010287Z",
"structure_string": "Li3 Cr1 O4\n1.0\n0.000000 4.889451 0.007681\n2.881599 0.000000 0.000000\n0.000000 -1.453409 -4.668549\nLi Cr O\n3 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Cr\n0.728522 0.000000 0.228509 O\n0.725150 0.500000 0.774837 O\n0.271478 0.000000 0.771491 O\n0.274849 0.500000 0.225163 O\n",
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{
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"structure_string": "H20 N4 O4\n1.0\n4.360141 0.000000 0.000000\n0.000000 5.642040 0.000000\n0.000000 0.000000 9.352001\nH N O\n20 4 4\ndirect\n0.953328 0.730425 0.480748 H\n0.242722 0.872664 0.907857 H\n0.917715 0.881056 0.129025 H\n0.540678 0.866641 0.132498 H\n0.241699 0.206298 0.169179 H\n0.046672 0.230425 0.019252 H\n0.582285 0.118944 0.629025 H\n0.959322 0.133359 0.632498 H\n0.258300 0.793702 0.669179 H\n0.453328 0.769575 0.519252 H\n0.257278 0.127336 0.407857 H\n0.040678 0.633359 0.867502 H\n0.741699 0.293702 0.830821 H\n0.459322 0.366641 0.367502 H\n0.757278 0.372664 0.592143 H\n0.082285 0.381056 0.370975 H\n0.758300 0.706298 0.330821 H\n0.417715 0.618944 0.870975 H\n0.742722 0.627336 0.092143 H\n0.546671 0.269575 0.980748 H\n0.736327 0.774027 0.157333 N\n0.763673 0.225973 0.657333 N\n0.236327 0.725973 0.842666 N\n0.263673 0.274027 0.342666 N\n0.267582 0.845690 0.563454 O\n0.767582 0.654310 0.436545 O\n0.732417 0.345690 0.936545 O\n0.232418 0.154310 0.063455 O\n",
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},
{
"id": "jvasp-118992",
"created_at": "2022-09-04T14:38:52.618240Z",
"updated_at": "2022-09-04T14:38:52.618261Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.842622 -0.016724 -0.029141\n-1.393850 7.285264 -1.365468\n0.101852 0.053210 9.520952\nLi Mn Co O\n7 2 3 12\ndirect\n0.750377 0.000734 0.743921 Li\n0.249622 -0.000734 0.256079 Li\n0.424199 0.348654 0.757301 Li\n0.918057 0.336574 0.250015 Li\n0.081942 0.663426 0.749985 Li\n0.575800 0.651346 0.242698 Li\n-0.000000 0.500000 -0.000000 Li\n0.660683 0.821394 0.996421 Mn\n0.339316 0.178606 0.003579 Mn\n0.833477 0.166900 0.501528 Co\n0.499999 0.500000 0.500000 Co\n0.166522 0.833100 0.498472 Co\n0.623732 0.747831 0.605992 O\n0.209576 0.918888 0.888904 O\n0.710399 0.920578 0.391286 O\n0.869713 0.239093 0.885683 O\n0.376266 0.252169 0.394008 O\n0.551471 0.602792 0.879593 O\n0.043056 0.585861 0.391020 O\n0.289599 0.079422 0.608714 O\n0.790423 0.081112 0.111096 O\n0.956943 0.414139 0.608980 O\n0.448527 0.397208 0.120407 O\n0.130286 0.760907 0.114317 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.440192864672556,
"density_atomic": 0.12171465732135119,
"volume": 197.18249657175775,
"volume_molar": 4.947753124013928,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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},
{
"id": "jvasp-116510",
"created_at": "2022-09-04T14:38:41.083542Z",
"updated_at": "2022-09-04T14:38:41.083573Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.847813 0.000000 0.000000\n-0.000000 7.268708 3.388489\n-0.000000 -0.058327 9.498512\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.319766 0.334711 Li\n0.000000 0.680234 0.665289 Li\n0.000000 0.000000 0.000000 Li\n0.499999 0.830788 0.829573 Li\n0.499999 0.169212 0.170427 Li\n0.499999 0.500000 0.500000 Li\n0.499999 -0.000000 0.500000 Li\n0.000000 0.158695 0.664741 Mn\n0.000000 0.841305 0.335259 Mn\n0.499999 0.665077 0.167908 Co\n0.499999 0.334922 0.832092 Co\n0.000000 0.500000 -0.000000 Co\n0.499999 0.564990 0.848747 O\n0.000000 0.930392 0.672615 O\n0.000000 0.269377 0.981853 O\n0.000000 0.598993 0.318892 O\n0.499999 0.435010 0.151253 O\n0.499999 0.756283 0.482542 O\n0.499999 0.099299 0.821419 O\n0.000000 0.730623 0.018147 O\n0.000000 0.069608 0.327385 O\n0.000000 0.401007 0.681108 O\n0.499999 0.243717 0.517458 O\n0.499999 0.900701 0.178581 O\n",
"nsites": 24,
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"volume": 197.18129220006156,
"volume_molar": 4.94772290361442,
"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-118987",
"created_at": "2022-09-04T14:38:47.449559Z",
"updated_at": "2022-09-04T14:38:47.449592Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n14.267422 -0.071523 1.523669\n14.000152 2.749578 1.523669\n0.047240 0.004475 5.723009\nLi Mn Co O\n8 2 4 14\ndirect\n0.428114 0.428118 0.786563 Li\n0.275349 0.275351 0.345750 Li\n0.150955 0.150959 0.936474 Li\n0.854437 0.854441 0.074786 Li\n0.713952 0.713957 0.644751 Li\n0.575504 0.575507 0.213976 Li\n0.001663 0.001664 0.498242 Li\n0.713550 0.713554 0.141592 Li\n0.000407 0.000407 -0.000790 Mn\n0.856506 0.856511 0.571420 Mn\n0.284071 0.284075 0.862038 Co\n0.144381 0.144383 0.425144 Co\n0.571637 0.571642 0.714255 Co\n0.428858 0.428861 0.286262 Co\n0.497699 0.497702 0.235357 O\n0.501432 0.501437 0.765207 O\n0.360818 0.360821 0.335939 O\n0.220049 0.220052 0.886629 O\n0.932084 0.932088 0.052647 O\n0.790186 0.790192 0.617939 O\n0.642496 0.642500 0.204268 O\n0.073999 0.074000 0.487903 O\n0.356182 0.356186 0.802554 O\n0.208216 0.208218 0.400440 O\n0.067524 0.067528 0.949635 O\n0.786081 0.786084 0.080199 O\n0.638148 0.638153 0.661507 O\n0.925651 0.925656 0.519323 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-29731",
"created_at": "2022-09-04T14:36:44.440657Z",
"updated_at": "2022-09-04T14:36:44.440684Z",
"structure_string": "Zn2 B4 H16\n1.0\n4.265517 0.000000 0.000000\n0.000000 5.184536 0.000000\n0.000000 0.000000 8.172818\nZn B H\n2 4 16\ndirect\n0.000000 0.287479 0.009592 Zn\n0.000000 0.712522 0.509592 Zn\n0.500000 0.930359 0.472718 B\n0.000000 0.542123 0.246103 B\n0.000000 0.457878 0.746103 B\n0.500000 0.069641 0.972718 B\n0.720946 0.971820 0.570515 H\n0.000000 0.584931 0.875742 H\n0.500000 0.709404 0.420415 H\n0.500000 0.914615 0.863252 H\n0.247082 0.513238 0.677937 H\n0.500000 0.085385 0.363252 H\n0.000000 0.777058 0.256324 H\n0.000000 0.415070 0.375742 H\n0.247082 0.486763 0.177937 H\n0.279055 0.971820 0.570515 H\n0.000000 0.222942 0.756324 H\n0.752919 0.486763 0.177937 H\n0.720946 0.028181 0.070515 H\n0.500000 0.290597 0.920416 H\n0.279055 0.028181 0.070515 H\n0.752919 0.513238 0.677937 H\n",
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"volume": 180.73963435568734,
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"formula_full": "Zn2 B4 H16",
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{
"id": "jvasp-116506",
"created_at": "2022-09-04T14:38:49.701316Z",
"updated_at": "2022-09-04T14:38:49.701341Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.185338 -0.012093 2.043935\n9.791844 2.803756 2.043935\n0.037342 0.005218 8.029426\nLi Mn Co O\n8 2 4 14\ndirect\n0.574885 0.574889 0.239354 Li\n0.709514 0.709518 0.629359 Li\n0.855994 0.855998 0.071000 Li\n0.005514 0.005515 0.499837 Li\n0.145509 0.145511 0.923175 Li\n0.282773 0.282775 0.363960 Li\n0.428034 0.428037 0.774507 Li\n0.139836 0.139837 0.435648 Li\n0.000690 0.000690 0.000001 Mn\n0.713753 0.713757 0.152386 Mn\n0.572156 0.572160 0.710925 Co\n0.856441 0.856446 0.569024 Co\n0.285638 0.285640 0.854860 Co\n0.428828 0.428831 0.285118 Co\n0.291860 0.291862 0.613647 O\n0.565071 0.565075 0.964928 O\n0.717331 0.717335 0.373548 O\n0.850708 0.850714 0.811834 O\n0.994668 0.994673 0.242224 O\n0.134307 0.134309 0.686308 O\n0.281261 0.281263 0.098230 O\n0.420719 0.420722 0.525998 O\n0.569704 0.569708 0.481383 O\n0.721353 0.721357 0.897005 O\n0.865134 0.865139 0.325153 O\n0.003441 0.003442 0.761335 O\n0.150936 0.150937 0.170842 O\n0.433896 0.433898 0.038433 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-116504",
"created_at": "2022-09-04T14:38:41.062763Z",
"updated_at": "2022-09-04T14:38:41.062789Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n7.426132 -0.007126 1.313416\n6.884669 2.783672 1.313416\n0.035314 0.006852 9.521670\nLi Mn Co O\n7 2 3 12\ndirect\n0.918294 0.918290 0.749986 Li\n0.081708 0.081707 0.250015 Li\n0.249641 0.249640 0.743914 Li\n0.575709 0.575706 0.757293 Li\n0.750361 0.750357 0.256087 Li\n0.424293 0.424291 0.242708 Li\n0.000000 0.000000 0.000000 Li\n0.339304 0.339302 0.996420 Mn\n0.660698 0.660695 0.003581 Mn\n0.833451 0.833447 0.498484 Co\n0.166551 0.166550 0.501517 Co\n0.500001 0.499999 0.500000 Co\n0.869531 0.869527 0.114316 O\n0.790574 0.790570 0.888893 O\n0.957086 0.957082 0.391031 O\n0.130471 0.130470 0.885685 O\n0.448626 0.448623 0.879575 O\n0.623933 0.623931 0.393992 O\n0.289741 0.289739 0.391284 O\n0.042916 0.042915 0.608970 O\n0.209428 0.209427 0.111108 O\n0.376069 0.376067 0.606009 O\n0.710261 0.710258 0.608717 O\n0.551376 0.551374 0.120425 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-122014",
"created_at": "2022-09-04T14:38:53.683805Z",
"updated_at": "2022-09-04T14:38:53.683834Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.818290 -0.101559 0.280331\n0.134111 5.686074 0.670894\n-0.006269 -0.127525 14.326188\nLi Mn Co O\n8 2 4 14\ndirect\n0.000059 0.503637 -0.000097 Li\n0.581613 0.782375 0.836888 Li\n0.146499 0.063418 0.707133 Li\n0.425703 0.219451 0.148574 Li\n0.854526 0.927145 0.290961 Li\n0.283488 0.638816 0.432933 Li\n0.709583 0.363982 0.580490 Li\n0.145529 0.580795 0.708722 Li\n-0.001143 -0.000209 0.002422 Mn\n0.574984 0.292670 0.850352 Mn\n0.856589 0.429400 0.286823 Co\n0.427616 0.715902 0.144886 Co\n0.713387 0.849690 0.572943 Co\n0.285509 0.141962 0.428860 Co\n0.789562 0.371606 0.421217 O\n0.496350 0.766513 0.006991 O\n0.066644 0.047808 0.866436 O\n0.636840 0.311655 0.726492 O\n0.924941 0.488665 0.149741 O\n0.354068 0.199672 0.291381 O\n0.782933 0.913365 0.433518 O\n0.215073 0.628199 0.569067 O\n0.500643 0.231454 0.999314 O\n0.070585 0.510883 0.859573 O\n0.648469 0.824472 0.702946 O\n0.930827 0.950456 0.138949 O\n0.360327 0.660316 0.279795 O\n0.218789 0.085880 0.562689 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-31883",
"created_at": "2022-09-04T14:37:50.579102Z",
"updated_at": "2022-09-04T14:37:50.579128Z",
"structure_string": "Cr1 B6 H16\n1.0\n4.340963 -0.032990 -0.251236\n-2.179373 4.953289 -1.379369\n0.063296 0.154975 8.764459\nCr B H\n1 6 16\ndirect\n0.000001 0.500001 0.500000 Cr\n0.314883 0.615816 0.293043 B\n0.685118 0.384185 0.706957 B\n0.102300 0.323574 0.123436 B\n0.267549 0.298593 0.310588 B\n0.897701 0.676427 0.876564 B\n0.732452 0.701408 0.689412 B\n0.117343 0.108686 0.186553 H\n0.925256 0.796405 0.595934 H\n0.074745 0.203597 0.404066 H\n0.801255 0.241754 0.092843 H\n0.744430 0.702275 0.984992 H\n0.198746 0.758247 0.907157 H\n0.191629 0.609115 0.157416 H\n0.882658 0.891315 0.813447 H\n0.469767 0.724175 0.660104 H\n0.808372 0.390887 0.842584 H\n0.142956 0.722656 0.372713 H\n0.530235 0.275826 0.339896 H\n0.397634 0.223976 0.685645 H\n0.255572 0.297726 0.015008 H\n0.857045 0.277345 0.627287 H\n0.602367 0.776025 0.314355 H\n",
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],
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{
"id": "jvasp-117453",
"created_at": "2022-09-04T14:38:39.384888Z",
"updated_at": "2022-09-04T14:38:39.384911Z",
"structure_string": "Li6 V2 Si2 O10\n1.0\n4.893086 0.010804 1.223578\n1.326068 5.439422 1.412830\n0.012683 0.027984 6.184203\nLi V Si O\n6 2 2 10\ndirect\n0.514542 0.240013 0.995013 Li\n0.310619 0.446841 0.397450 Li\n0.319758 0.948064 0.392904 Li\n0.680243 0.051934 0.607096 Li\n0.689382 0.553157 0.602550 Li\n0.485460 0.759985 0.004987 Li\n0.905400 0.352569 0.207532 V\n0.094601 0.647429 0.792468 V\n0.102294 0.146618 0.782598 Si\n0.897707 0.853380 0.217402 Si\n0.351186 0.329480 0.718911 O\n0.645629 0.121217 0.286084 O\n0.648816 0.670519 0.281089 O\n0.160628 0.044152 0.093710 O\n0.001019 0.756514 0.483079 O\n0.167801 0.584702 0.111651 O\n0.832200 0.415297 0.888349 O\n0.998983 0.243485 0.516921 O\n0.839373 0.955846 0.906290 O\n0.354372 0.878781 0.713915 O\n",
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],
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"volume": 164.27515405526503,
"volume_molar": 4.9464405054574545,
"formula_full": "Li6 V2 Si2 O10",
"formula_reduced": "Li3VSiO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.33802703,
"spacegroup": 2
},
{
"id": "jvasp-114679",
"created_at": "2022-09-04T14:38:42.670378Z",
"updated_at": "2022-09-04T14:38:42.670397Z",
"structure_string": "Na1 H1 C2\n1.0\n2.530548 0.000000 0.000000\n-0.000000 2.530548 0.000000\n-0.000000 0.000000 5.129651\nNa H C\n1 1 2\ndirect\n0.500001 0.500001 0.690448 Na\n0.000000 0.000000 0.928550 H\n0.000000 0.000000 0.160831 C\n0.500001 0.500001 0.230171 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"H",
"C"
],
"chemical_system": "C-H-Na",
"density": 2.427427232499725,
"density_atomic": 0.12177075920823797,
"volume": 32.84860853301959,
"volume_molar": 4.945473608899528,
"formula_full": "Na1 H1 C2",
"formula_reduced": "NaHC2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.83743475,
"spacegroup": 99
}
]
}