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{
"id": "jvasp-43192",
"created_at": "2022-09-04T14:36:20.773441Z",
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"structure_string": "Li4 Co6 W2 O16\n1.0\n5.740260 0.000004 0.000475\n-2.870126 4.971203 -0.000948\n-0.000820 0.001419 9.310285\nLi Co W O\n4 6 2 16\ndirect\n0.333337 0.666679 0.901020 Li\n-0.000060 -0.000013 0.995898 Li\n0.000061 0.000048 0.495898 Li\n0.666662 0.333340 0.401020 Li\n0.831606 0.663166 0.714462 Co\n0.336895 0.168456 0.714464 Co\n0.831610 0.168461 0.714464 Co\n0.168389 0.336851 0.214465 Co\n0.168392 0.831559 0.214463 Co\n0.663104 0.831560 0.214464 Co\n0.333355 0.666689 0.491848 W\n0.666644 0.333332 0.991848 W\n0.335407 0.167714 0.095109 O\n0.832235 0.664542 0.095121 O\n0.666700 0.333358 0.612466 O\n0.518882 0.037717 0.838812 O\n0.518878 0.481179 0.838813 O\n0.664591 0.832305 0.595108 O\n0.481118 0.518835 0.338812 O\n0.037687 0.518854 0.338825 O\n0.167759 0.335482 0.595124 O\n0.000044 0.000033 0.807487 O\n0.999955 0.999986 0.307487 O\n0.333298 0.666657 0.112466 O\n0.962312 0.481168 0.838824 O\n0.167763 0.832309 0.595121 O\n0.481120 0.962300 0.338813 O\n0.832240 0.167720 0.095124 O\n",
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{
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"structure_string": "Mg2 Fe4 O8\n1.0\n5.703620 -0.035611 0.012754\n2.729601 5.008272 0.011585\n2.848851 1.681242 4.642794\nMg Fe O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.499999 Fe\n0.000000 -0.000000 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.287264 0.226429 0.743137 O\n0.742149 0.242159 0.271561 O\n0.726431 0.787260 0.743175 O\n0.257836 0.757850 0.255873 O\n0.273569 0.212740 0.256824 O\n0.257852 0.757840 0.728438 O\n0.742165 0.242150 0.744126 O\n0.712736 0.773570 0.256862 O\n",
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{
"id": "jvasp-112142",
"created_at": "2022-09-04T14:38:45.128800Z",
"updated_at": "2022-09-04T14:38:45.128827Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n5.419847 0.101572 -0.654425\n-1.243746 5.714445 -0.407482\n0.214247 0.385645 6.039325\nMg H C O\n2 4 6 8\ndirect\n0.178553 0.736530 0.581053 Mg\n0.904583 0.033821 0.137040 Mg\n0.861401 0.470413 0.199702 H\n0.196235 0.270668 0.496822 H\n0.380218 0.026045 0.214171 H\n0.235553 0.285640 0.806769 H\n0.300592 0.349131 0.648789 C\n0.297059 0.175132 0.162100 C\n0.735730 0.937285 0.614277 C\n0.543275 0.404992 0.636056 C\n0.248657 0.645270 0.081194 C\n0.487769 0.346665 0.146890 C\n0.791077 0.981938 0.820524 O\n0.479375 0.578332 0.083006 O\n0.759492 0.463770 0.623048 O\n0.170288 0.730550 0.908288 O\n0.737234 0.323615 0.158840 O\n0.916521 0.932817 0.477748 O\n0.511488 0.894381 0.525363 O\n0.131596 0.626461 0.255323 O\n",
"nsites": 20,
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{
"id": "jvasp-43167",
"created_at": "2022-09-04T14:36:59.439058Z",
"updated_at": "2022-09-04T14:36:59.439076Z",
"structure_string": "Li2 Ti1 Co3 O8\n1.0\n-2.874520 1.659605 4.694072\n-0.000000 3.319210 -4.694072\n-2.830304 -1.634078 -4.676021\nLi Ti Co O\n2 1 3 8\ndirect\n0.878307 0.121691 0.634921 Li\n0.121692 0.878307 0.365078 Li\n0.499999 0.499999 0.500000 Ti\n0.500000 0.500000 0.000000 Co\n0.500000 -0.000000 0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.742742 0.714842 0.770641 O\n0.742742 0.257256 0.770641 O\n0.264353 0.735645 0.793062 O\n0.285156 0.257256 0.770641 O\n0.714843 0.742742 0.229359 O\n0.735646 0.264353 0.206938 O\n0.257257 0.742743 0.229359 O\n0.257256 0.285156 0.229359 O\n",
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{
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"structure_string": "Mo2 H2\n1.0\n1.463076 -2.534122 -0.000000\n1.463076 2.534122 0.000000\n0.000000 -0.000000 5.116431\nMo H\n2 2\ndirect\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.666668 0.333334 0.750000 H\n0.333334 0.666668 0.250000 H\n",
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{
"id": "jvasp-113259",
"created_at": "2022-09-04T14:38:47.727515Z",
"updated_at": "2022-09-04T14:38:47.727547Z",
"structure_string": "Li6 Ni4 O2 F10\n1.0\n9.004689 -0.002168 3.375038\n7.745048 4.587331 1.677763\n0.003062 -0.011155 5.052802\nLi Ni O F\n6 4 2 10\ndirect\n0.571477 0.571478 0.928522 Li\n0.165977 0.165979 0.834022 Li\n0.928523 0.928522 0.571477 Li\n0.500000 0.500000 0.500000 Li\n0.834023 0.834022 0.165977 Li\n0.250000 0.250000 0.250000 Li\n0.672880 0.672880 0.327119 Ni\n0.000000 0.000000 0.000000 Ni\n0.327120 0.327120 0.672880 Ni\n0.750000 0.750000 0.749999 Ni\n0.510253 0.989747 0.510252 O\n0.989747 0.510253 0.989747 O\n0.354477 0.811635 0.678853 F\n0.920001 0.415433 0.582177 F\n0.415434 0.920000 0.082388 F\n0.678853 0.155035 0.354477 F\n0.242694 0.757307 0.242693 F\n0.811635 0.354477 0.155035 F\n0.155034 0.678854 0.811634 F\n0.757306 0.242694 0.757307 F\n0.582177 0.082389 0.920001 F\n0.082389 0.582178 0.415433 F\n",
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{
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"created_at": "2022-09-04T14:38:41.472734Z",
"updated_at": "2022-09-04T14:38:41.472755Z",
"structure_string": "Ti1 B1 O4\n1.0\n-1.797536 1.797536 4.402440\n1.797536 -1.797536 4.402440\n1.797536 1.797536 -4.402440\nTi B O\n1 1 4\ndirect\n0.750001 0.250000 0.500001 Ti\n0.000000 0.000000 0.000000 B\n0.981229 0.481228 0.500001 O\n0.824314 0.824314 0.000000 O\n0.518773 0.018772 0.500001 O\n0.175686 0.175686 0.000000 O\n",
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{
"id": "jvasp-112238",
"created_at": "2022-09-04T14:38:44.701288Z",
"updated_at": "2022-09-04T14:38:44.701315Z",
"structure_string": "H16 C20 O8\n1.0\n19.264262 0.000000 0.000000\n0.000000 3.682506 0.000000\n0.000000 0.000000 5.881799\nH C O\n16 20 8\ndirect\n0.490856 0.094358 0.115676 H\n0.255132 0.944112 0.539192 H\n0.744868 0.055889 0.039192 H\n0.755132 0.555889 0.539192 H\n0.171660 0.082977 0.214749 H\n0.828340 0.917024 0.714749 H\n0.671660 0.417023 0.214749 H\n0.328340 0.582978 0.714749 H\n0.244868 0.444112 0.039192 H\n0.952945 0.088047 0.765926 H\n0.547055 0.588048 0.265926 H\n0.452945 0.411953 0.765926 H\n0.009144 0.594359 0.615676 H\n0.990856 0.405642 0.115676 H\n0.509144 0.905643 0.615676 H\n0.047055 0.911954 0.265926 H\n0.344953 0.447231 0.869036 C\n0.655046 0.552770 0.369036 C\n0.844953 0.052769 0.869036 C\n0.155046 0.947232 0.369036 C\n0.799705 0.124982 0.039110 C\n0.700294 0.624983 0.539110 C\n0.200295 0.875019 0.539110 C\n0.084206 0.849071 0.399625 C\n0.299705 0.375018 0.039110 C\n0.915793 0.150930 0.899625 C\n0.562941 0.824114 0.592776 C\n0.415793 0.349070 0.899625 C\n0.584206 0.650931 0.399625 C\n0.611376 0.915265 0.768666 C\n0.888624 0.415264 0.268666 C\n0.111376 0.584737 0.768666 C\n0.388624 0.084736 0.268666 C\n0.937059 0.324114 0.092776 C\n0.062941 0.675887 0.592776 C\n0.437059 0.175887 0.092776 C\n0.819544 0.294437 0.234116 O\n0.399074 0.911316 0.444028 O\n0.600926 0.088685 0.944028 O\n0.899074 0.588685 0.444028 O\n0.100926 0.411316 0.944028 O\n0.319544 0.205564 0.234116 O\n0.680456 0.794437 0.734116 O\n0.180456 0.705564 0.734116 O\n",
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{
"id": "jvasp-42828",
"created_at": "2022-09-04T14:36:03.427021Z",
"updated_at": "2022-09-04T14:36:03.427044Z",
"structure_string": "Li14 Fe2 O8 F4\n1.0\n-5.347230 0.065616 0.654077\n2.527265 5.042868 -1.653782\n1.023399 0.180008 -9.962955\nLi Fe O F\n14 2 8 4\ndirect\n0.076436 0.022072 0.783651 Li\n0.028185 0.121490 0.250362 Li\n0.448515 0.557199 0.721379 Li\n0.486119 -0.016700 0.402212 Li\n0.002020 0.521473 0.118126 Li\n0.966549 0.196742 0.468055 Li\n0.501220 0.779820 0.933511 Li\n0.524250 0.856494 0.176114 Li\n0.527691 0.347837 0.029105 Li\n0.016479 0.724325 0.574158 Li\n0.982065 0.458104 0.880608 Li\n0.586819 0.157727 0.643807 Li\n0.505442 0.390779 0.244844 Li\n0.007540 0.639770 0.346930 Li\n0.068532 -0.024852 0.031871 Fe\n0.488500 0.540260 0.444008 Fe\n0.785319 0.875689 0.383118 O\n0.213782 0.462527 0.287722 O\n0.281413 0.636837 0.527660 O\n0.223720 0.303748 0.887839 O\n0.173466 0.776241 0.956936 O\n0.668826 0.317522 0.444331 O\n0.305014 0.052300 0.198803 O\n0.723942 0.674867 0.101356 O\n0.799163 0.212581 0.063908 F\n0.188736 0.053491 0.618825 F\n0.747335 0.470702 0.710841 F\n0.672939 0.890974 0.769903 F\n",
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{
"id": "jvasp-47675",
"created_at": "2022-09-04T14:37:19.119173Z",
"updated_at": "2022-09-04T14:37:19.119186Z",
"structure_string": "Li2 Cr2 Co2 O8\n1.0\n-2.866211 1.625003 4.672870\n-2.866211 4.947292 -0.025555\n-2.866211 -1.625003 -4.672870\nLi Cr Co O\n2 2 2 8\ndirect\n0.750000 0.126915 0.623085 Li\n0.249999 0.873085 0.376915 Li\n0.500000 -0.000000 0.000000 Cr\n-0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.524364 0.738281 0.786084 O\n0.975635 0.738280 0.237353 O\n0.971641 0.288551 0.239807 O\n0.528358 0.731834 0.239807 O\n0.471641 0.268166 0.760193 O\n0.028358 0.711449 0.760193 O\n0.024364 0.261720 0.762647 O\n0.475635 0.261719 0.213916 O\n",
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{
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"created_at": "2022-09-04T14:36:38.199511Z",
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"structure_string": "Li5 Ni5 Sn2 O12\n1.0\n5.197311 0.201975 -0.137312\n2.450416 4.587842 0.137312\n-0.698943 1.115978 9.816945\nLi Ni Sn O\n5 5 2 12\ndirect\n0.186671 0.680225 0.503359 Li\n0.322117 0.817290 0.992044 Li\n0.680224 0.186671 0.996640 Li\n0.817290 0.322117 0.507955 Li\n0.906921 0.906922 0.750000 Li\n0.087812 0.087812 0.250000 Ni\n0.997717 0.506504 0.995484 Ni\n0.506504 0.997717 0.504516 Ni\n0.419112 0.419112 0.250000 Ni\n0.579652 0.579652 0.750000 Ni\n0.753644 0.753644 0.250000 Sn\n0.246824 0.246824 0.750000 Sn\n0.786756 0.042838 0.372937 O\n0.955385 0.226629 0.875732 O\n0.226628 0.955385 0.624268 O\n0.138288 0.370620 0.368000 O\n0.370619 0.138288 0.132000 O\n0.291570 0.529472 0.872429 O\n0.529472 0.291570 0.627571 O\n0.461832 0.721828 0.371191 O\n0.721828 0.461832 0.128809 O\n0.615861 0.854443 0.869670 O\n0.854442 0.615861 0.630330 O\n0.042838 0.786756 0.127062 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.527496136112341,
"density_atomic": 0.10545309713772939,
"volume": 227.5893326172702,
"volume_molar": 5.710729152065253,
"formula_full": "Li5 Ni5 Sn2 O12",
"formula_reduced": "Li5Ni5(SnO6)2",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 1.9801011416666665,
"spacegroup": 5
}
]
}