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{
"id": "jvasp-119744",
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"structure_string": "Li4 Ni3 O6 F1\n1.0\n4.921234 -0.028668 0.635872\n3.217800 3.723591 0.635872\n-0.028453 -0.012917 6.273904\nLi Ni O F\n4 3 6 1\ndirect\n0.424555 0.424553 0.711701 Li\n0.719087 0.719085 0.856832 Li\n0.280914 0.280913 0.143167 Li\n0.575446 0.575445 0.288298 Li\n0.142658 0.142656 0.571890 Ni\n0.000000 0.000000 0.000000 Ni\n0.857343 0.857342 0.428109 Ni\n0.195934 0.195932 0.854374 O\n0.658131 0.658130 0.561043 O\n0.941355 0.941353 0.703697 O\n0.804067 0.804067 0.145625 O\n0.341870 0.341869 0.438956 O\n0.058646 0.058646 0.296302 O\n0.500000 0.500000 -0.000000 F\n",
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"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n6.138158 0.000000 0.000000\n0.000000 4.986581 0.500674\n0.000000 0.521460 8.883901\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.767088 0.073586 0.309672 Li\n0.232913 0.073586 0.309672 Li\n0.725131 0.289146 0.763004 Li\n0.274869 0.289146 0.763004 Li\n0.771206 0.770791 -0.047882 Li\n0.228794 0.770791 -0.047882 Li\n0.500000 0.551154 0.326505 Fe\n-0.000000 0.958547 0.645504 Fe\n0.500000 0.784081 0.625895 P\n-0.000000 0.525459 0.444665 P\n-0.000000 0.223730 0.010725 C\n0.500000 0.349496 0.061671 C\n0.500000 0.255644 0.936355 O\n0.300751 0.884995 0.713212 O\n0.699249 0.884995 0.713212 O\n-0.000000 0.380322 0.613512 O\n0.500000 0.476226 0.639988 O\n-0.000000 0.837299 0.440861 O\n0.500000 0.194227 0.192022 O\n0.798477 0.440982 0.361015 O\n0.201523 0.440982 0.361015 O\n-0.000000 0.104399 0.148265 O\n0.500000 0.613789 0.065571 O\n-0.000000 0.069285 0.901754 O\n0.500000 0.898810 0.453598 O\n-0.000000 0.483805 0.969671 O\n",
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{
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"created_at": "2022-09-04T14:38:36.997307Z",
"updated_at": "2022-09-04T14:38:36.997325Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n8.820120 0.352744 0.153901\n0.778939 6.603961 -0.168261\n-0.014373 -0.052038 5.124411\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.090452 0.161957 0.691662 Na\n0.230715 0.545562 0.255413 Na\n0.759267 0.468004 0.740347 Na\n0.307125 0.088973 0.197089 Li\n0.703160 0.918681 0.796369 Li\n0.899342 0.851630 0.315473 Li\n0.361730 0.767539 0.787668 Mn\n0.650626 0.227267 0.212692 Mn\n0.578623 0.744895 0.292261 P\n0.429748 0.255123 0.709415 P\n0.025242 0.766304 0.781796 C\n0.964535 0.226334 0.216942 C\n0.876706 0.180152 0.410061 O\n0.679360 0.900659 0.190459 O\n0.654086 0.533437 0.188428 O\n0.575275 0.752326 0.597417 O\n0.599396 0.206270 0.796136 O\n0.409751 0.799036 0.200520 O\n0.104790 0.250249 0.262917 O\n0.349756 0.462719 0.822973 O\n0.337500 0.091676 0.811574 O\n0.138665 0.793979 0.623635 O\n0.044226 0.762759 0.029572 O\n0.906398 0.241137 -0.010372 O\n0.429266 0.253684 0.404208 O\n0.894264 0.749633 0.675340 O\n",
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{
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"created_at": "2022-09-04T14:38:37.024117Z",
"updated_at": "2022-09-04T14:38:37.024151Z",
"structure_string": "Li4 V4 Ni4 O16\n1.0\n4.839407 0.000004 -0.000124\n-0.000005 5.940874 -0.000000\n0.000262 -0.000000 10.161987\nLi V Ni O\n4 4 4 16\ndirect\n1.000000 -0.000001 0.000001 Li\n0.500000 -0.000000 0.500000 Li\n1.000001 0.500000 0.000001 Li\n0.500001 0.500000 0.500001 Li\n0.428804 0.249999 0.094690 V\n0.071198 0.250000 0.594691 V\n0.928803 0.749999 0.405311 V\n0.571197 0.749999 0.905310 V\n0.003664 0.750000 0.734040 Ni\n0.996339 0.249999 0.265961 Ni\n0.496337 0.749999 0.234040 Ni\n0.503664 0.250000 0.765961 Ni\n0.772248 0.515047 0.331304 O\n0.727754 0.515047 0.831304 O\n0.227753 0.484951 0.668697 O\n0.272247 0.484950 0.168697 O\n0.227753 0.015048 0.668697 O\n0.272247 0.015048 0.168697 O\n0.213829 0.749999 0.905321 O\n0.293950 0.250000 0.937174 O\n0.713830 0.249999 0.594681 O\n0.786170 0.249999 0.094680 O\n0.706051 0.749999 0.062828 O\n0.793951 0.749999 0.562828 O\n0.772248 0.984951 0.331304 O\n0.206051 0.250000 0.437173 O\n0.286172 0.749999 0.405320 O\n0.727754 0.984951 0.831304 O\n",
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{
"id": "jvasp-119748",
"created_at": "2022-09-04T14:38:52.338724Z",
"updated_at": "2022-09-04T14:38:52.338751Z",
"structure_string": "Cr3 Co1 P4 O16\n1.0\n5.640612 -0.000000 0.000000\n0.000000 4.698160 0.036831\n-0.000000 -0.000132 9.726031\nCr Co P O\n3 1 4 16\ndirect\n-0.000000 0.446785 0.770181 Cr\n0.500000 0.556491 0.230539 Cr\n0.500000 0.946045 0.732352 Cr\n-0.000000 0.058034 0.268833 Co\n0.500000 0.123114 0.411992 P\n0.500000 0.382103 0.915269 P\n-0.000000 0.608489 0.085617 P\n-0.000000 0.887297 0.587272 P\n0.787813 0.731537 0.666894 O\n0.500000 0.804531 0.385479 O\n0.500000 0.701981 0.891337 O\n0.216289 0.754118 0.161892 O\n0.783711 0.754118 0.161892 O\n-0.000000 0.684568 0.932677 O\n0.500000 0.312388 0.067990 O\n-0.000000 0.206107 0.612060 O\n0.288442 0.228929 0.836099 O\n-0.000000 0.287581 0.105427 O\n0.212187 0.731537 0.666894 O\n0.710022 0.282622 0.335765 O\n0.289978 0.282622 0.335765 O\n0.500000 0.178713 0.566031 O\n0.711557 0.228929 0.836099 O\n-0.000000 0.821366 0.435645 O\n",
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{
"id": "jvasp-119749",
"created_at": "2022-09-04T14:38:52.683667Z",
"updated_at": "2022-09-04T14:38:52.683685Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n4.968608 -0.002472 -1.159946\n-0.194930 5.430150 -0.822464\n-0.019969 0.124452 11.293974\nLi V O F\n3 6 3 15\ndirect\n0.737425 0.352601 0.517939 Li\n0.932074 0.322454 0.812978 Li\n0.052201 0.475987 0.142722 Li\n-0.003115 0.993756 0.003649 V\n0.337772 0.342202 0.670951 V\n0.188357 0.167838 0.350510 V\n0.671480 0.665776 0.315237 V\n0.834114 0.837531 0.663779 V\n0.492165 0.503877 0.994637 V\n0.686397 0.584010 0.159299 O\n0.304083 0.420597 0.832463 O\n0.359818 0.252995 0.507210 O\n0.006657 0.866541 0.373684 F\n0.552778 0.048122 0.714378 F\n0.658057 0.800501 0.954500 F\n0.969554 0.111619 0.173330 F\n0.126662 0.633494 0.622009 F\n0.973357 0.155572 0.623442 F\n0.186900 0.690714 0.047109 F\n0.039740 0.947899 0.832814 F\n0.634813 0.714353 0.494477 F\n0.323419 0.215518 0.046332 F\n0.469031 0.968322 0.295894 F\n0.811850 0.310101 0.959766 F\n0.321382 0.466642 0.289637 F\n0.865246 0.367075 0.375605 F\n0.697585 0.526185 0.711542 F\n",
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{
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"created_at": "2022-09-04T14:36:51.444121Z",
"updated_at": "2022-09-04T14:36:51.444148Z",
"structure_string": "Al12 Ni4\n1.0\n4.844234 -0.000000 0.000000\n-0.000000 6.610957 0.000000\n0.000000 0.000000 7.418481\nAl Ni\n12 4\ndirect\n0.916854 0.003667 0.250000 Al\n0.360922 0.170712 0.446022 Al\n0.360922 0.170712 0.053978 Al\n0.860921 0.329288 0.553978 Al\n0.139078 0.670713 0.446022 Al\n0.639078 0.829288 0.946022 Al\n0.139078 0.670713 0.053978 Al\n0.639078 0.829288 0.553978 Al\n0.860921 0.329288 0.946022 Al\n0.583145 0.503667 0.250000 Al\n0.083145 0.996334 0.750000 Al\n0.416854 0.496334 0.750000 Al\n0.443183 0.869259 0.250000 Ni\n0.056817 0.369258 0.250000 Ni\n0.556816 0.130742 0.750000 Ni\n0.943182 0.630742 0.750000 Ni\n",
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{
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"structure_string": "Li8 Mn4 F16\n1.0\n6.027405 -0.000000 0.000000\n0.000000 6.027405 0.000000\n-0.000000 -0.000000 8.453029\nLi Mn F\n8 4 16\ndirect\n-0.000000 0.214403 -0.000000 Li\n-0.000000 0.785597 0.500000 Li\n0.250825 0.250825 0.625000 Li\n0.250825 0.749174 0.875000 Li\n0.214403 0.000000 0.250000 Li\n0.785597 0.000000 0.750000 Li\n0.749174 0.250825 0.375000 Li\n0.749174 0.749174 0.125000 Li\n0.777632 0.500000 0.750000 Mn\n0.500000 0.777632 0.500000 Mn\n0.500000 0.222367 -0.000000 Mn\n0.222367 0.500000 0.250000 Mn\n0.759047 -0.001661 0.987077 F\n0.759047 0.001661 0.512924 F\n0.753153 0.478006 0.000843 F\n0.753153 0.521993 0.499157 F\n0.478006 0.753153 0.249157 F\n0.478006 0.246846 0.250843 F\n0.521993 0.753153 0.750843 F\n-0.001661 0.759047 0.262924 F\n0.246846 0.478006 -0.000843 F\n0.246846 0.521993 0.500843 F\n0.240952 0.001661 0.487076 F\n0.240952 -0.001661 0.012924 F\n0.001661 0.240952 0.762924 F\n-0.001661 0.240952 0.237076 F\n0.521993 0.246846 0.749157 F\n0.001661 0.759047 0.737077 F\n",
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{
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"created_at": "2022-09-04T14:38:26.574496Z",
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"structure_string": "Li4 Mn4 F16\n1.0\n4.616217 -0.000000 0.000000\n0.000000 5.711959 0.000000\n-0.000000 -0.000000 9.918404\nLi Mn F\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.293488 0.750000 Mn\n-0.000000 0.706512 0.250000 Mn\n0.500000 0.793488 0.750000 Mn\n0.500000 0.206512 0.250000 Mn\n0.760886 0.033125 0.671812 F\n0.760886 0.966875 0.171812 F\n0.739115 0.466875 0.171812 F\n0.739115 0.533125 0.671812 F\n0.705725 0.221122 0.409676 F\n0.705725 0.778878 0.909676 F\n0.294275 0.221122 0.090324 F\n0.239114 0.966875 0.328188 F\n0.260886 0.466875 0.328188 F\n0.260886 0.533125 0.828187 F\n0.794276 0.278878 0.909676 F\n0.239114 0.033125 0.828187 F\n0.205725 0.278878 0.590324 F\n0.205725 0.721122 0.090324 F\n0.294275 0.778878 0.590324 F\n0.794276 0.721122 0.409676 F\n",
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{
"id": "jvasp-119752",
"created_at": "2022-09-04T14:38:27.608457Z",
"updated_at": "2022-09-04T14:38:27.608483Z",
"structure_string": "Co6 O8 F4\n1.0\n4.956212 -0.028685 1.802028\n1.366971 4.764058 1.802028\n-0.109257 -0.081821 7.058313\nCo O F\n6 8 4\ndirect\n0.673525 0.673526 0.846376 Co\n0.657315 0.657316 0.317673 Co\n0.338635 0.338636 0.652218 Co\n0.338172 0.338173 0.177346 Co\n0.997316 0.997316 0.497366 Co\n0.989752 0.989752 0.997791 Co\n0.302574 0.696406 0.002313 O\n0.696406 0.302573 0.002313 O\n0.034392 0.638888 0.668819 O\n0.361971 0.969453 0.334244 O\n0.435519 0.435520 0.366304 O\n0.638887 0.034392 0.668819 O\n0.969452 0.361971 0.334244 O\n0.765202 0.765202 0.037929 O\n0.231843 0.231844 0.964325 F\n0.577144 0.577144 0.632198 F\n0.893907 0.893907 0.308070 F\n0.097979 0.097980 0.691658 F\n",
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"created_at": "2022-09-04T14:38:27.656097Z",
"updated_at": "2022-09-04T14:38:27.656108Z",
"structure_string": "Mn6 O10 F2\n1.0\n5.083890 -0.018551 1.728808\n1.257019 4.926073 1.728808\n0.006822 0.005280 7.110268\nMn O F\n6 10 2\ndirect\n0.326139 0.326139 0.155344 Mn\n0.673402 0.673402 0.332531 Mn\n0.345105 0.345105 0.681273 Mn\n0.669280 0.669280 0.837476 Mn\n0.995888 0.995888 0.491738 Mn\n0.994016 0.994016 0.009649 Mn\n0.302519 0.692643 -0.000599 O\n0.692643 0.302519 -0.000599 O\n0.361278 0.971019 0.332674 O\n0.032045 0.638007 0.666045 O\n0.570160 0.570160 0.627599 O\n0.767524 0.767523 0.038905 O\n0.897186 0.897185 0.296622 O\n0.638007 0.032045 0.666045 O\n0.971019 0.361278 0.332674 O\n0.227503 0.227503 0.965862 O\n0.103877 0.103877 0.700501 F\n0.432409 0.432409 0.366267 F\n",
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{
"id": "jvasp-11978",
"created_at": "2022-09-04T14:36:45.396793Z",
"updated_at": "2022-09-04T14:36:45.396825Z",
"structure_string": "Nb2 Co4\n1.0\n4.124046 0.000000 2.381019\n1.374682 3.888188 2.381019\n0.000000 0.000000 4.762038\nNb Co\n2 4\ndirect\n0.875000 0.875000 0.875000 Nb\n0.125000 0.125000 0.125000 Nb\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nb",
"Co"
],
"chemical_system": "Co-Nb",
"density": 9.167058085733277,
"density_atomic": 0.07857558758628033,
"volume": 76.3595944276162,
"volume_molar": 7.664137100326941,
"formula_full": "Nb2 Co4",
"formula_reduced": "NbCo2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.5125504000000003,
"spacegroup": 227
}
]
}