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{
"id": "jvasp-42568",
"created_at": "2022-09-04T14:36:07.455218Z",
"updated_at": "2022-09-04T14:36:07.455248Z",
"structure_string": "Li2 Cu1 Ni1 O4\n1.0\n5.032590 -0.215969 0.000000\n2.008322 4.619550 0.000000\n-3.520457 -2.201791 2.851685\nLi Cu Ni O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500001 Li\n0.500000 0.500000 -0.000000 Li\n0.750000 0.250000 0.500001 Cu\n0.000000 0.000000 0.000000 Ni\n0.516888 0.016888 0.500001 O\n0.227043 0.227043 -0.000000 O\n0.983112 0.483112 0.500001 O\n0.772956 0.772956 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:47.053819Z",
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"structure_string": "Li8 Co1 O5 F1\n1.0\n5.243399 0.008417 -0.027492\n-2.143334 4.814675 0.023259\n-2.461346 -1.228364 5.021623\nLi Co O F\n8 1 5 1\ndirect\n0.241598 0.466366 0.355533 Li\n0.125003 0.229552 0.662022 Li\n0.409856 0.888315 0.647185 Li\n0.719125 0.365371 0.011497 Li\n0.325266 0.682111 0.981022 Li\n0.570909 0.096410 0.342709 Li\n0.900008 0.795154 0.364365 Li\n0.762835 0.523295 0.656944 Li\n0.949739 0.961924 0.974452 Co\n0.495512 0.581123 0.761138 O\n0.865299 0.104412 0.231498 O\n0.161791 0.771198 0.228832 O\n0.811695 0.203110 0.751715 O\n0.115031 0.887458 0.756330 O\n0.546335 0.444205 0.274760 F\n",
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{
"id": "jvasp-45233",
"created_at": "2022-09-04T14:38:00.601048Z",
"updated_at": "2022-09-04T14:38:00.601067Z",
"structure_string": "Li2 Cr1 Fe1 O4\n1.0\n5.084593 -0.151905 0.000000\n2.088683 4.638272 -0.000000\n-3.586639 -2.243183 2.824946\nLi Cr Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500001 Li\n0.500000 0.499999 -0.000000 Li\n0.750000 0.250000 0.500001 Cr\n0.000000 0.000000 0.000000 Fe\n0.513457 0.013457 0.500001 O\n0.235484 0.235484 -0.000000 O\n0.986543 0.486543 0.500001 O\n0.764515 0.764514 -0.000000 O\n",
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"volume": 67.51905337034742,
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"formula_full": "Li2 Cr1 Fe1 O4",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5589096125,
"spacegroup": 119
},
{
"id": "jvasp-111647",
"created_at": "2022-09-04T14:38:40.692603Z",
"updated_at": "2022-09-04T14:38:40.692621Z",
"structure_string": "Li5 Mn3 O8\n1.0\n2.846898 0.000000 0.000000\n0.000000 4.859405 0.926630\n0.000000 -0.105105 9.738587\nLi Mn O\n5 3 8\ndirect\n0.000000 0.211884 0.283709 Li\n0.500000 0.260000 0.728401 Li\n0.000000 0.788116 0.716291 Li\n0.500000 0.740000 0.271599 Li\n0.500000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500001 -0.000000 Mn\n0.000000 0.370694 0.892089 O\n0.500000 0.380735 0.388018 O\n0.000000 0.843137 0.382353 O\n0.500000 0.870888 0.890275 O\n0.000000 0.156863 0.617647 O\n0.500000 0.129112 0.109725 O\n0.000000 0.629306 0.107911 O\n0.500000 0.619265 0.611982 O\n",
"nsites": 16,
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"density": 4.028427837766699,
"density_atomic": 0.11851577483552729,
"volume": 135.0031252987573,
"volume_molar": 5.081298897431459,
"formula_full": "Li5 Mn3 O8",
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"formula_anonymous": "A3B5C8",
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},
{
"id": "jvasp-112195",
"created_at": "2022-09-04T14:38:45.478782Z",
"updated_at": "2022-09-04T14:38:45.478794Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.141402 0.072298 0.071405\n1.244016 4.368674 0.652907\n-0.214693 -0.066444 11.704138\nCd H C O\n1 12 8 4\ndirect\n0.947062 0.784493 0.192305 Cd\n0.682183 0.280819 0.580867 H\n0.842958 0.700625 0.896711 H\n0.455712 0.728919 0.959616 H\n0.531462 0.844224 0.696644 H\n0.153505 0.868311 0.768189 H\n0.090282 0.427345 0.660979 H\n0.577292 0.651690 0.499755 H\n0.755766 0.283732 0.786120 H\n0.369879 0.313434 0.852832 H\n0.255126 0.137536 0.474475 H\n0.064709 0.528211 0.415265 H\n0.014492 0.794184 0.580078 H\n0.834466 0.320451 0.022955 C\n0.669692 0.566470 0.923688 C\n0.542696 0.446389 0.822039 C\n0.360746 0.708941 0.728248 C\n0.470610 0.470357 0.538779 C\n0.305786 0.354831 0.442501 C\n0.530723 0.312709 0.340123 C\n0.214094 0.600921 0.626740 C\n0.761648 0.067320 0.027235 O\n0.755164 0.057354 0.340181 O\n0.491868 0.548254 0.261233 O\n0.032793 0.360921 0.098848 O\n",
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"formula_full": "Cd1 H12 C8 O4",
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},
{
"id": "jvasp-119275",
"created_at": "2022-09-04T14:38:50.501475Z",
"updated_at": "2022-09-04T14:38:50.501501Z",
"structure_string": "Li8 Cr4 O12\n1.0\n2.824267 -0.005050 0.540134\n1.319998 9.478141 0.836691\n0.017203 0.016607 7.566880\nLi Cr O\n8 4 12\ndirect\n0.333299 0.000001 0.333327 Li\n0.333353 0.500001 0.833335 Li\n0.333328 0.249995 0.083323 Li\n0.333268 0.750000 0.583347 Li\n0.993583 0.756211 0.257046 Li\n0.993494 0.256219 0.757028 Li\n0.673272 0.243788 0.409618 Li\n0.673327 0.743784 0.909640 Li\n-0.009804 0.002807 0.016663 Cr\n0.676341 0.997194 0.649999 Cr\n-0.009721 0.502811 0.516668 Cr\n0.676474 0.497190 0.149997 Cr\n0.843109 0.118393 0.195262 O\n0.502893 0.885291 0.108728 O\n0.502958 0.385295 0.608726 O\n0.163787 0.614705 0.057941 O\n0.163656 0.114709 0.557936 O\n0.159903 0.393122 0.287094 O\n0.159798 0.893125 0.787095 O\n0.506829 0.606878 0.379572 O\n0.506734 0.106876 0.879569 O\n0.823435 0.881606 0.471403 O\n0.823528 0.381607 0.971400 O\n0.843164 0.618395 0.695267 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cr-Li-O",
"density": 3.73539286257681,
"density_atomic": 0.11852366973695509,
"volume": 202.49119904289395,
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"formula_full": "Li8 Cr4 O12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
},
{
"id": "jvasp-20156",
"created_at": "2022-09-04T14:37:41.902498Z",
"updated_at": "2022-09-04T14:37:41.902529Z",
"structure_string": "Be12 Mo1\n1.0\n3.890098 -0.000013 1.601763\n1.945032 5.105875 0.800882\n0.000999 -0.000000 5.522185\nBe Mo\n12 1\ndirect\n0.500000 0.000000 0.499999 Be\n-0.000000 0.500000 -0.000000 Be\n0.500000 0.500000 -0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.350327 0.649660 0.649659 Be\n0.000000 0.350342 0.649657 Be\n0.000000 0.649657 0.350342 Be\n0.649673 0.350340 0.350339 Be\n0.288367 0.211620 0.211619 Be\n0.500000 0.788389 0.211610 Be\n0.500000 0.211611 0.788388 Be\n0.711633 0.788380 0.788379 Be\n0.000000 0.000000 0.000000 Mo\n",
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"spacegroup": 139
},
{
"id": "jvasp-112087",
"created_at": "2022-09-04T14:38:43.876792Z",
"updated_at": "2022-09-04T14:38:43.876818Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.954188 -0.124089 0.537000\n2.929027 3.883846 0.446864\n-0.104097 0.063020 9.455831\nZn H C O\n1 10 7 4\ndirect\n0.693751 0.165909 0.820085 Zn\n0.406943 0.342275 0.447643 H\n0.047044 0.595578 0.224385 H\n0.396708 0.258802 0.132338 H\n0.351783 0.844214 0.298557 H\n0.019910 0.188682 0.393771 H\n0.733477 0.346539 0.167934 H\n0.075533 0.064761 0.057689 H\n0.593291 0.631056 0.533545 H\n0.804723 0.785157 0.597248 H\n0.732745 -0.016332 0.356888 H\n0.293201 0.049771 0.668790 C\n0.570703 0.860259 0.556742 C\n0.497645 0.085683 0.419505 C\n0.249771 0.102880 0.328926 C\n0.167770 0.333419 0.194824 C\n0.944021 0.315982 0.102396 C\n0.792413 0.578988 0.981607 C\n0.612722 0.570764 0.896592 O\n0.292595 0.247238 0.749238 O\n0.054731 0.019400 0.671455 O\n0.837392 0.811535 0.973570 O\n",
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"elements": [
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],
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},
{
"id": "jvasp-13096",
"created_at": "2022-09-04T14:36:33.620427Z",
"updated_at": "2022-09-04T14:36:33.620455Z",
"structure_string": "Mg3 H4 O5\n1.0\n1.553099 -2.690045 -0.000000\n1.553099 2.690045 -0.000000\n-0.000000 -0.000000 12.112118\nMg H O\n3 4 5\ndirect\n0.333333 0.666668 0.899450 Mg\n0.666668 0.333333 0.100550 Mg\n0.000000 0.000000 0.500000 Mg\n0.666668 0.333333 0.732025 H\n0.333333 0.666668 0.267975 H\n0.333333 0.666668 0.667480 H\n0.666668 0.333333 0.332520 H\n0.666668 0.333333 0.412710 O\n0.333333 0.666668 0.587290 O\n0.333333 0.666668 0.187644 O\n0.000000 0.000000 0.000000 O\n0.666668 0.333333 0.812356 O\n",
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"density": 2.57504235300796,
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{
"id": "jvasp-111891",
"created_at": "2022-09-04T14:38:42.050505Z",
"updated_at": "2022-09-04T14:38:42.050532Z",
"structure_string": "Li16 Co2 O10 F2\n1.0\n5.242851 0.061337 0.526847\n-0.243894 5.666584 0.768663\n0.069022 -0.067978 8.508974\nLi Co O F\n16 2 10 2\ndirect\n0.345658 0.234781 0.120872 Li\n0.141882 0.275478 0.381361 Li\n0.345116 0.914350 0.449965 Li\n0.845165 0.414369 0.949945 Li\n0.810879 0.057174 0.285441 Li\n0.310911 0.557160 0.785454 Li\n0.019142 0.318493 0.662249 Li\n0.519145 0.818459 0.162280 Li\n0.641931 0.775497 0.881361 Li\n0.505905 0.151975 0.859675 Li\n0.183494 0.942349 0.705020 Li\n0.683468 0.442305 0.204980 Li\n0.666969 0.099346 0.562519 Li\n0.167009 0.599325 0.062479 Li\n0.845667 0.734809 0.620821 Li\n0.005820 0.651984 0.359560 Li\n0.987124 -0.000391 0.974939 Co\n0.487082 0.499595 0.474925 Co\n0.329956 0.198808 0.557546 O\n0.829991 0.698819 0.057553 O\n0.797389 0.345854 0.405997 O\n0.297433 0.845871 0.906011 O\n0.190252 0.647975 0.580899 O\n0.833447 0.013392 0.747782 O\n0.671743 0.798908 0.432737 O\n0.171799 0.298922 0.932780 O\n0.333423 0.513349 0.247769 O\n0.690250 0.147998 0.080889 O\n0.670999 0.501546 0.773087 F\n0.170952 0.001493 0.273095 F\n",
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{
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"created_at": "2022-09-04T14:37:07.301504Z",
"updated_at": "2022-09-04T14:37:07.301532Z",
"structure_string": "Li2 H2 O4\n1.0\n2.732310 3.737636 -1.369368\n-2.732310 3.737636 1.369368\n-0.006917 0.000000 3.306563\nLi H O\n2 2 4\ndirect\n0.312850 0.312851 0.499999 Li\n0.687150 0.687151 0.499999 Li\n0.809101 0.190900 0.279890 H\n0.190900 0.809101 0.720108 H\n0.709588 0.290413 0.446285 O\n0.290412 0.709589 0.553714 O\n0.172447 0.172447 -0.000000 O\n0.827554 0.827554 -0.000000 O\n",
"nsites": 8,
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"formula_full": "Li2 H2 O4",
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},
{
"id": "jvasp-36027",
"created_at": "2022-09-04T14:37:16.122971Z",
"updated_at": "2022-09-04T14:37:16.122994Z",
"structure_string": "Si1 C1\n1.0\n2.035443 2.035443 0.000000\n2.035443 -0.000000 -2.035443\n0.000000 2.035443 -2.035443\nSi C\n1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.499999 0.499999 0.499999 C\n",
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}
]
}