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{
"id": "jvasp-40709",
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"structure_string": "Li6 Ni4 O2 F10\n1.0\n5.068196 -0.011018 -0.003459\n-1.702119 4.773663 -0.003842\n-1.675697 -2.370418 8.710020\nLi Ni O F\n6 4 2 10\ndirect\n0.862306 0.112310 0.724967 Li\n0.458347 0.208435 0.916587 Li\n0.220952 0.470956 0.441702 Li\n0.791762 0.541523 0.583336 Li\n0.124948 0.875009 0.250080 Li\n0.541660 0.791726 0.083332 Li\n0.964462 0.714439 0.928816 Ni\n0.291627 0.041676 0.583333 Ni\n0.618920 0.368912 0.237849 Ni\n0.041704 0.291673 0.083333 Ni\n0.280977 0.052396 0.083332 O\n0.802425 0.530951 0.083333 O\n0.102060 0.887196 0.748998 F\n0.708059 0.959192 0.919511 F\n0.211713 0.460554 0.919563 F\n0.446110 0.231244 0.417665 F\n0.049303 0.283965 0.583334 F\n0.646895 0.361775 0.748991 F\n0.971525 0.686402 0.417680 F\n0.533924 0.799344 0.583335 F\n0.374173 0.625312 0.247154 F\n0.872810 0.121663 0.247105 F\n",
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{
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"structure_string": "Li1 Ni3 O3 F1\n1.0\n2.879201 -0.000000 -0.000000\n-0.000000 2.879201 0.000000\n-0.000000 -0.000000 8.768648\nLi Ni O F\n1 3 3 1\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.255222 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.744778 Ni\n0.500000 0.500000 0.252416 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.747584 O\n0.000000 0.000000 0.000000 F\n",
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{
"id": "jvasp-48878",
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"updated_at": "2022-09-04T14:36:20.976250Z",
"structure_string": "Li7 Ni1 O4 F2\n1.0\n5.399724 0.024358 -0.001948\n-1.953829 4.985487 0.036055\n-2.579698 -1.156188 4.746840\nLi Ni O F\n7 1 4 2\ndirect\n0.590252 0.127533 0.311272 Li\n0.751217 0.520618 0.701540 Li\n0.115275 0.197779 0.639276 Li\n0.313029 0.651512 0.984244 Li\n0.901104 0.764745 0.358651 Li\n0.169864 0.455568 0.297695 Li\n0.459137 0.933553 0.682952 Li\n0.013414 0.000283 0.002577 Ni\n0.856201 0.218227 0.763621 O\n0.874208 0.083574 0.227345 O\n0.124307 0.878308 0.767267 O\n0.207982 0.813494 0.254542 O\n0.543589 0.471912 0.289454 F\n0.414984 0.543870 0.711533 F\n",
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{
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"updated_at": "2022-09-04T14:38:36.939220Z",
"structure_string": "Li2 Ni3 O3 F2\n1.0\n2.920377 0.077164 -10.555789\n0.020481 2.921325 -10.555789\n-0.075681 -0.077164 10.952057\nLi Ni O F\n2 3 3 2\ndirect\n0.701611 0.701608 -0.000002 Li\n0.298390 0.298389 -0.000001 Li\n0.899978 0.899975 -0.000002 Ni\n0.500000 0.499998 -0.000001 Ni\n0.100023 0.100022 -0.000000 Ni\n0.399163 0.399161 -0.000001 O\n0.000000 0.000000 0.000000 O\n0.600838 0.600836 -0.000002 O\n0.204769 0.204769 -0.000001 F\n0.795231 0.795228 -0.000002 F\n",
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"formula_full": "Li2 Ni3 O3 F2",
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{
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"created_at": "2022-09-04T14:38:42.690072Z",
"updated_at": "2022-09-04T14:38:42.690102Z",
"structure_string": "Li4 Ni6 O2 F12\n1.0\n5.543691 -0.006718 2.119496\n0.319336 5.972181 2.575446\n-0.059686 0.011177 7.811783\nLi Ni O F\n4 6 2 12\ndirect\n0.316238 0.855772 0.468492 Li\n0.126114 0.301046 0.069506 Li\n0.873886 0.698955 0.930495 Li\n0.683762 0.144228 0.531509 Li\n0.781454 0.569634 0.655440 Ni\n0.925421 0.837139 0.220114 Ni\n0.352424 0.726079 0.931171 Ni\n0.647576 0.273921 0.068830 Ni\n0.074579 0.162861 0.779887 Ni\n0.218546 0.430366 0.344561 Ni\n0.068567 0.584906 0.136270 O\n0.931433 0.415094 0.863731 O\n0.539735 0.563061 0.133976 F\n0.095656 0.705778 0.436793 F\n0.460265 0.436939 0.866025 F\n0.626593 0.719354 0.438514 F\n0.771585 0.986713 0.000578 F\n0.173184 0.863510 0.727609 F\n0.323279 0.153316 0.270060 F\n0.676721 0.846684 0.729940 F\n0.826816 0.136490 0.272392 F\n0.228415 0.013287 0.999423 F\n0.373406 0.280646 0.561487 F\n0.904343 0.294222 0.563207 F\n",
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{
"id": "jvasp-111969",
"created_at": "2022-09-04T14:38:42.717168Z",
"updated_at": "2022-09-04T14:38:42.717193Z",
"structure_string": "Li8 Ni6 O4 F12\n1.0\n5.021341 -0.008359 0.881867\n-1.561266 11.195563 -0.814004\n-0.000324 -0.008179 5.090821\nLi Ni O F\n8 6 4 12\ndirect\n0.016780 -0.001253 0.011968 Li\n0.516779 0.498747 0.011968 Li\n0.108230 0.126240 0.488011 Li\n0.608229 0.626240 0.488010 Li\n0.259238 0.247238 0.989078 Li\n0.759236 0.747237 0.989077 Li\n0.365747 0.377757 0.510929 Li\n0.865746 0.877757 0.510929 Li\n0.062505 0.562509 0.750001 Ni\n0.180509 0.682382 0.249194 Ni\n0.944487 0.442620 0.250811 Ni\n0.562506 0.062509 0.750002 Ni\n0.680513 0.182383 0.249195 Ni\n0.444485 0.942619 0.250811 Ni\n0.259927 0.534497 0.388908 O\n0.759931 0.034497 0.388911 O\n0.365067 0.090505 0.111096 O\n0.865069 0.590505 0.111096 O\n0.040223 0.279380 0.350553 F\n0.918565 0.150004 0.880410 F\n0.418563 0.650004 0.880409 F\n0.706446 0.474997 0.619595 F\n0.206445 0.974997 0.619597 F\n0.438295 0.217862 0.617586 F\n0.938293 0.717861 0.617585 F\n0.186705 0.407144 0.882416 F\n0.686704 0.907144 0.882417 F\n0.584776 0.345617 0.149450 F\n0.084776 0.845617 0.149451 F\n0.540221 0.779380 0.350553 F\n",
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"formula_full": "Li8 Ni6 O4 F12",
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{
"id": "jvasp-48825",
"created_at": "2022-09-04T14:36:00.830248Z",
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"structure_string": "Li6 Ni2 O4 F4\n1.0\n0.000000 4.933405 0.004296\n5.821709 0.000000 0.000000\n0.000000 -1.500879 -4.720289\nLi Ni O F\n6 2 4 4\ndirect\n0.250000 0.117486 0.500000 Li\n0.250000 0.634193 0.500000 Li\n0.250000 0.366627 -0.000000 Li\n0.750000 0.365807 0.499999 Li\n0.750000 0.882514 0.499999 Li\n0.750000 0.633373 -0.000001 Li\n0.250000 0.889540 -0.000000 Ni\n0.750000 0.110460 -0.000001 Ni\n0.013972 0.886636 0.229787 O\n0.486028 0.886636 0.770213 O\n0.513972 0.113364 0.229787 O\n0.986029 0.113364 0.770212 O\n-0.000946 0.618802 0.746783 F\n0.499054 0.381198 0.746782 F\n0.500947 0.618802 0.253217 F\n0.000946 0.381198 0.253217 F\n",
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"formula_full": "Li6 Ni2 O4 F4",
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{
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"created_at": "2022-09-04T14:36:56.067166Z",
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"structure_string": "Li4 Ni4 C4 O16\n1.0\n0.000000 3.057665 0.009619\n9.164823 0.000000 0.000000\n0.000000 -2.647047 -9.044237\nLi Ni C O\n4 4 4 16\ndirect\n0.408082 0.602113 0.184367 Li\n0.591919 0.102113 0.315633 Li\n0.408082 0.897887 0.684368 Li\n0.591918 0.397887 0.815633 Li\n0.782887 0.881129 0.059559 Ni\n0.217114 0.381130 0.440441 Ni\n0.782887 0.618870 0.559560 Ni\n0.217114 0.118870 0.940441 Ni\n0.065847 0.661128 0.866302 C\n0.934154 0.161128 0.633699 C\n0.065847 0.838872 0.366302 C\n0.934154 0.338872 0.133698 C\n0.147396 0.527351 0.869352 O\n0.096606 0.233208 0.757775 O\n0.903395 0.733208 0.742225 O\n0.852605 0.027351 0.630648 O\n0.372617 0.493231 0.610671 O\n0.844289 0.234786 0.507369 O\n0.155712 0.765213 0.492631 O\n0.372617 0.006769 0.110670 O\n0.147396 0.972649 0.369352 O\n0.096606 0.266792 0.257775 O\n0.903395 0.766792 0.242225 O\n0.852605 0.472649 0.130648 O\n0.627384 0.993230 0.889330 O\n0.844289 0.265213 0.007369 O\n0.627384 0.506769 0.389330 O\n0.155712 0.734786 0.992631 O\n",
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{
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"structure_string": "Li4 Ni2 C4 O12\n1.0\n-0.000000 -7.937245 -2.782584\n-5.139959 -0.000000 -2.782584\n-0.000000 -0.000000 -5.565170\nLi Ni C O\n4 2 4 12\ndirect\n0.656339 0.911100 0.537644 Li\n0.156339 0.588900 0.698745 Li\n0.843662 0.411100 0.443984 Li\n0.343661 0.088900 0.105085 Li\n0.500000 0.500000 0.268215 Ni\n-0.000000 -0.000000 0.018216 Ni\n0.701033 0.943914 0.967284 C\n0.201033 0.556086 0.161200 C\n0.798968 0.443914 0.918317 C\n0.298967 0.056086 0.612233 C\n0.455844 0.137602 0.468575 O\n0.955844 0.362398 0.856177 O\n0.732261 0.428094 0.173979 O\n0.720187 0.535454 0.733741 O\n0.279814 0.464546 0.989382 O\n0.779814 0.035454 0.703929 O\n0.044156 0.637602 0.174419 O\n0.544156 0.862398 0.062020 O\n0.767740 0.928094 0.156239 O\n0.232261 0.071906 0.852074 O\n0.267740 0.571906 0.334333 O\n0.220187 -0.035454 0.519196 O\n",
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},
{
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"created_at": "2022-09-04T14:38:08.436064Z",
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"structure_string": "Li4 Ni2 C4 O12\n1.0\n5.099380 -0.001468 0.001677\n-2.507786 5.464775 0.012254\n-0.002523 -0.018636 7.848949\nLi Ni C O\n4 2 4 12\ndirect\n0.691409 0.315479 0.057543 Li\n0.815031 0.193154 0.557555 Li\n0.191361 0.815458 0.442203 Li\n0.315004 0.693096 0.942235 Li\n0.503207 0.504317 0.499884 Ni\n0.003208 0.004306 -0.000116 Ni\n0.277568 0.126737 0.735135 C\n0.228857 0.381869 0.235133 C\n0.777561 0.626731 0.764625 C\n0.728824 0.881865 0.264621 C\n0.907641 0.655105 0.910132 O\n0.598733 0.853477 0.410128 O\n0.896149 0.598283 0.624518 O\n0.519628 0.615909 0.753311 O\n0.486796 0.392706 0.246448 O\n0.019629 0.115907 0.746455 O\n0.098785 0.353506 0.089622 O\n0.407656 0.155119 0.589626 O\n0.396154 0.098290 0.875243 O\n0.610241 0.910312 0.124513 O\n0.110249 0.410296 0.375238 O\n0.986772 0.892710 0.253303 O\n",
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"formula_full": "Li4 Ni2 C4 O12",
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"formula_anonymous": "AB2C2D6",
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{
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"created_at": "2022-09-04T14:37:58.607720Z",
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"structure_string": "Li3 Ni2 C4 O12\n1.0\n5.136547 0.073151 -0.006383\n-2.476089 5.419020 0.014749\n-0.041654 -0.039955 7.803893\nLi Ni C O\n3 2 4 12\ndirect\n0.291472 0.685407 0.060654 Li\n0.708485 0.321303 0.927430 Li\n0.800490 0.188844 0.446653 Li\n0.994334 0.999090 0.004664 Ni\n0.497250 0.508105 0.498687 Ni\n0.759532 0.891993 0.738949 C\n0.240820 0.386622 0.763240 C\n0.747107 0.604404 0.231221 C\n0.255781 0.110016 0.265899 C\n0.499751 0.404284 0.750328 O\n0.000274 0.103879 0.246988 O\n0.118174 0.361177 0.911588 O\n0.117149 0.405412 0.623377 O\n0.859044 0.560579 0.367924 O\n0.648356 0.862258 0.591037 O\n0.009678 0.897846 0.772178 O\n0.499356 0.611633 0.246143 O\n0.393528 0.156619 0.404890 O\n0.637255 0.934026 0.877075 O\n0.873425 0.635148 0.083934 O\n0.357790 0.061603 0.122364 O\n",
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},
{
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"created_at": "2022-09-04T14:37:56.275866Z",
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"structure_string": "Li2 Ni2 C4 O12\n1.0\n0.000000 4.809918 -0.287439\n7.671212 0.000000 0.000000\n0.000000 -2.071826 -5.888796\nLi Ni C O\n2 2 4 12\ndirect\n0.649229 0.047005 0.641999 Li\n0.350771 0.547005 0.358002 Li\n0.001649 0.000305 0.244152 Ni\n-0.001649 0.500305 0.755849 Ni\n0.134552 0.260048 0.117003 C\n0.143774 0.244244 0.611228 C\n0.865448 0.760048 0.882998 C\n0.856226 0.744244 0.388772 C\n0.903953 0.255303 0.669345 O\n0.096047 0.755303 0.330656 O\n0.243032 0.102697 0.557662 O\n0.274355 0.394291 0.618996 O\n0.720349 0.616617 0.874306 O\n0.221447 0.409145 0.073518 O\n0.892630 0.235123 0.168715 O\n0.107370 0.735123 0.831286 O\n0.756968 0.602697 0.442339 O\n0.279651 0.116617 0.125694 O\n0.778553 0.909145 0.926483 O\n0.725645 0.894291 0.381005 O\n",
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"elements": [
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"O"
],
"chemical_system": "C-Li-Ni-O",
"density": 2.779167195988464,
"density_atomic": 0.09014994735101887,
"volume": 221.8525976740236,
"volume_molar": 6.6801378558230935,
"formula_full": "Li2 Ni2 C4 O12",
"formula_reduced": "LiNi(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.2486323400000003,
"spacegroup": 4
}
]
}