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{
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"structure_string": "Li2 V6 O8\n1.0\n5.044756 0.000367 -1.638542\n-0.000434 5.662574 -0.000123\n0.067067 0.000083 4.874298\nLi V O\n2 6 8\ndirect\n-0.007735 -0.000010 -0.001691 Li\n0.492271 0.499989 0.498311 Li\n-0.006823 0.500009 -0.044595 V\n0.493179 0.000009 0.455409 V\n0.507707 0.211120 0.026174 V\n0.507715 0.788875 0.026165 V\n0.007711 0.288876 0.526166 V\n0.007707 0.711117 0.526175 V\n0.733501 0.245061 0.740883 O\n0.233502 0.745059 0.240884 O\n0.233499 0.254944 0.240881 O\n0.733502 0.754943 0.740883 O\n0.240789 0.000002 0.735344 O\n0.740793 0.500002 0.235343 O\n0.291351 0.499997 0.776841 O\n0.791346 -0.000002 0.276838 O\n",
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{
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"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.724759 0.029874 -0.021936\n2.831819 4.714080 -1.662303\n0.039490 -0.002534 9.915199\nLi Ti Fe O\n4 2 6 16\ndirect\n0.314744 0.370402 0.561739 Li\n0.814860 0.370430 0.061746 Li\n0.185172 0.629599 0.938258 Li\n0.685231 0.629567 0.438256 Li\n0.749903 0.500037 0.749989 Ti\n0.250123 0.499962 0.250002 Ti\n0.500012 0.000001 0.000002 Fe\n0.250049 0.999991 0.249998 Fe\n0.749944 0.000019 0.750005 Fe\n0.750086 0.999962 0.250002 Fe\n0.249911 0.000034 0.750002 Fe\n-0.000020 -0.000006 0.499998 Fe\n0.113458 0.231962 0.628815 O\n0.345520 0.768014 0.371170 O\n0.845478 0.767996 0.871146 O\n0.886526 0.768009 0.371174 O\n0.386410 0.768115 0.871200 O\n0.613618 0.231895 0.128807 O\n0.154541 0.232003 0.128855 O\n0.604372 0.791431 0.131911 O\n0.384071 0.231920 0.358324 O\n0.883914 0.231998 0.858330 O\n0.895741 0.208561 0.368092 O\n0.395625 0.208573 0.868097 O\n0.615923 0.768083 0.641677 O\n0.104251 0.791438 0.631904 O\n0.654455 0.231996 0.628834 O\n0.116086 0.768008 0.141670 O\n",
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"structure_string": "Li6 Mn2 Co6 O16\n1.0\n5.647581 0.047738 -0.080193\n-2.886770 4.710215 -1.638799\n0.140933 -0.045873 9.778324\nLi Mn Co O\n6 2 6 16\ndirect\n0.749933 0.500032 0.249993 Li\n0.249992 0.499970 0.750007 Li\n0.000039 0.500028 -0.000010 Li\n0.499993 0.499975 0.500050 Li\n-0.000004 0.500031 0.499988 Li\n0.500030 0.499975 -0.000029 Li\n0.000006 0.000018 0.000003 Mn\n0.499997 -0.000017 0.499996 Mn\n0.249995 -0.000008 0.749998 Co\n0.249997 0.000001 0.249999 Co\n-0.000002 -0.000012 0.499999 Co\n0.750004 0.000008 0.250000 Co\n0.750004 -0.000002 0.750000 Co\n0.500004 0.000015 0.000005 Co\n0.856382 0.215983 0.119184 O\n0.356381 0.215954 0.619183 O\n0.143621 0.784036 0.880819 O\n0.643616 0.784023 0.380813 O\n0.640517 0.784041 0.880824 O\n0.140521 0.784026 0.380807 O\n0.394961 0.789821 0.128207 O\n0.888985 0.777882 0.127873 O\n0.605053 0.210196 0.871785 O\n0.105041 0.210183 0.371795 O\n0.611008 0.222120 0.372127 O\n0.111022 0.222137 0.872120 O\n0.388982 0.777855 0.627877 O\n0.859481 0.215950 0.619178 O\n0.894948 0.789797 0.628212 O\n0.359480 0.215978 0.119192 O\n",
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"created_at": "2022-09-04T14:38:51.967196Z",
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"structure_string": "Li4 V6 Te2 O16\n1.0\n5.115323 -0.009574 2.837950\n1.591834 9.595472 -2.837157\n-0.136029 0.094869 6.274790\nLi V Te O\n4 6 2 16\ndirect\n0.316294 0.561227 0.367401 Li\n0.816295 0.061231 0.367401 Li\n0.186417 0.937863 0.627156 Li\n0.686435 0.437860 0.627155 Li\n-0.002967 0.509252 0.005950 V\n0.734637 0.246862 0.005947 V\n0.497013 0.009255 0.005954 V\n0.759413 0.746862 0.005948 V\n0.234624 0.746867 0.005964 V\n0.259408 0.246867 0.005960 V\n0.736672 0.754437 0.526626 Te\n0.236704 0.254437 0.526626 Te\n0.652282 0.624820 0.222187 O\n0.878307 0.373903 0.775492 O\n0.378277 0.873909 0.775518 O\n0.346207 0.373908 0.775516 O\n0.846203 0.873903 0.775488 O\n0.152282 0.124832 0.222224 O\n0.625526 0.124821 0.222192 O\n0.609007 0.130330 0.781974 O\n0.388900 0.361444 0.222206 O\n0.888888 0.861445 0.222206 O\n0.907081 0.364307 0.185834 O\n0.407081 0.864307 0.185837 O\n0.612239 0.639948 0.775521 O\n0.109017 0.630331 0.781977 O\n0.125489 0.624831 0.222225 O\n0.112244 0.139948 0.775519 O\n",
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"created_at": "2022-09-04T14:38:46.994381Z",
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"structure_string": "Li4 Ti2 Cr6 O16\n1.0\n5.062906 -0.016409 2.910565\n-1.688528 9.578580 2.885704\n-0.019262 0.001965 5.840013\nLi Ti Cr O\n4 2 6 16\ndirect\n0.186847 0.062283 0.124564 Li\n0.686834 0.562282 0.124582 Li\n0.313159 0.437718 0.875435 Li\n0.813162 0.937718 0.875413 Li\n0.750006 0.249999 0.500000 Ti\n0.249996 0.750001 0.499996 Ti\n0.999996 0.499999 0.500005 Cr\n0.500006 0.000001 0.499991 Cr\n0.750004 0.250001 0.000000 Cr\n0.250005 0.250001 0.500000 Cr\n0.249997 0.749999 -0.000002 Cr\n0.749996 0.749999 0.499997 Cr\n0.392102 0.130696 0.714761 O\n0.154528 0.869292 0.738589 O\n0.654523 0.369288 0.738599 O\n0.607903 0.869305 0.285225 O\n0.107905 0.369304 0.285239 O\n0.892092 0.630695 0.714769 O\n0.345467 0.630709 0.261405 O\n0.894681 0.631565 0.263154 O\n0.118798 0.857378 0.261384 O\n0.618806 0.357378 0.261387 O\n0.605315 0.868433 0.736843 O\n0.105319 0.368434 0.736851 O\n0.881205 0.142622 0.738613 O\n0.394688 0.131569 0.263146 O\n0.845483 0.130711 0.261402 O\n0.381194 0.642622 0.738611 O\n",
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"structure_string": "Ca6 Co2 O12\n1.0\n6.314563 -0.014592 0.190870\n0.184993 6.311480 0.207094\n-0.014008 -0.029927 6.317054\nCa Co O\n6 2 12\ndirect\n0.397198 0.102801 0.749994 Ca\n0.102778 0.750008 0.397220 Ca\n0.250028 0.602805 0.897219 Ca\n0.602778 0.897210 0.249986 Ca\n0.897200 0.249981 0.602789 Ca\n0.750004 0.397196 0.102790 Ca\n0.500002 0.500007 0.500005 Co\n-0.000001 0.000000 0.000003 Co\n0.076126 0.277672 0.932919 O\n0.932840 0.076095 0.277691 O\n0.067138 0.923908 0.722303 O\n0.576129 0.432878 0.777677 O\n0.222315 0.423905 0.567131 O\n0.923889 0.722317 0.067083 O\n0.423885 0.567126 0.222321 O\n0.777693 0.576087 0.432871 O\n0.722336 0.067092 0.923845 O\n0.432921 0.777672 0.576147 O\n0.277669 0.932907 0.076141 O\n0.567059 0.222331 0.423855 O\n",
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{
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"updated_at": "2022-09-04T14:38:49.471555Z",
"structure_string": "Ca2 Co2 Ge4 O12\n1.0\n5.314891 -0.030469 1.040163\n1.140642 6.636046 0.912978\n-0.047790 0.058641 6.794623\nCa Co Ge O\n2 2 4 12\ndirect\n0.249993 0.306804 0.693204 Ca\n0.750007 0.693198 0.306797 Ca\n0.749980 0.084537 0.915460 Co\n0.250016 0.915461 0.084542 Co\n0.225585 0.817031 0.613374 Ge\n0.274421 0.386624 0.182986 Ge\n0.774415 0.182971 0.386625 Ge\n0.725579 0.613377 0.817015 Ge\n0.523060 0.393755 0.327064 O\n0.976949 0.672939 0.606233 O\n0.849435 0.367452 0.902635 O\n0.650540 0.097346 0.632547 O\n0.150565 0.632546 0.097362 O\n0.366726 0.203085 0.014613 O\n0.633274 0.796918 0.985389 O\n0.866741 0.014613 0.203070 O\n0.023057 0.327058 0.393768 O\n0.133255 0.985386 0.796925 O\n0.349458 0.902655 0.367452 O\n0.476938 0.606247 0.672932 O\n",
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"created_at": "2022-09-04T14:38:52.027095Z",
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"structure_string": "Li6 Mo2 P4 O18\n1.0\n6.395873 0.019951 -3.129009\n-0.332518 7.061015 0.144094\n-0.019198 -0.007942 7.873272\nLi Mo P O\n6 2 4 18\ndirect\n0.953597 0.760559 0.821293 Li\n0.000963 0.494890 0.505890 Li\n0.446569 0.346192 0.745428 Li\n0.559061 0.660773 0.256461 Li\n0.156952 0.251857 0.177989 Li\n0.771420 -0.006802 0.000982 Li\n0.490324 0.003199 0.491733 Mo\n-0.002871 0.996319 0.505385 Mo\n0.386928 0.760406 0.811098 P\n0.104465 0.694431 0.249097 P\n0.615268 0.242434 0.189603 P\n0.874642 0.301668 0.750223 P\n0.452242 0.141096 0.257847 O\n0.898258 0.513753 0.747779 O\n0.989976 0.799767 0.065486 O\n0.317334 0.574377 0.704250 O\n0.631589 0.241045 0.635406 O\n0.517844 0.241164 0.977732 O\n0.531786 0.881704 0.736963 O\n0.807818 0.105492 0.255904 O\n0.107663 0.482069 0.254404 O\n0.504143 0.761086 0.022822 O\n0.345850 0.771207 0.345481 O\n0.951994 0.191863 0.933710 O\n0.690138 0.427470 0.297715 O\n0.002574 0.753430 0.384291 O\n-0.008726 0.233897 0.628935 O\n0.230468 0.086233 0.467856 O\n0.177715 0.876897 0.748922 O\n0.752175 0.911514 0.529292 O\n",
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"created_at": "2022-09-04T14:38:47.054319Z",
"updated_at": "2022-09-04T14:38:47.054336Z",
"structure_string": "Na4 V4 O12\n1.0\n3.615116 -0.000000 0.000000\n0.000000 5.267566 0.000000\n-0.000000 -0.000000 14.363307\nNa V O\n4 4 12\ndirect\n0.250000 0.866408 0.330294 Na\n0.750001 0.133592 0.669706 Na\n0.750001 0.366408 0.169706 Na\n0.250000 0.633593 0.830294 Na\n0.750001 0.089163 0.915498 V\n0.250000 0.910837 0.084502 V\n0.250000 0.589164 0.584502 V\n0.750001 0.410837 0.415498 V\n0.250000 0.600932 0.103934 O\n0.250000 0.899069 0.603934 O\n0.750001 0.935601 0.812632 O\n0.750001 0.564400 0.312632 O\n0.750001 -0.006504 0.052505 O\n0.750001 0.100932 0.396067 O\n0.750001 0.506504 0.552505 O\n0.250000 0.493496 0.447495 O\n0.250000 0.064399 0.187368 O\n0.250000 0.435601 0.687368 O\n0.750001 0.399068 0.896067 O\n0.250000 0.006504 0.947495 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 2.9609502200478914,
"density_atomic": 0.07312120326586351,
"volume": 273.51847489819636,
"volume_molar": 8.235833781487326,
"formula_full": "Na4 V4 O12",
"formula_reduced": "NaVO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.82599474,
"spacegroup": 62
}
]
}