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{
"id": "jvasp-42386",
"created_at": "2022-09-04T14:37:29.295990Z",
"updated_at": "2022-09-04T14:37:29.296019Z",
"structure_string": "Li3 Fe2 Cu2 O8\n1.0\n-5.501738 0.002885 0.093767\n-0.003201 -5.503642 -0.012725\n2.627020 2.739529 4.632583\nLi Fe Cu O\n3 2 2 8\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.499999 0.499999 Li\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000001 0.000000 Cu\n0.282198 0.270179 0.540346 O\n0.262459 0.747231 0.494462 O\n0.702602 0.182863 0.907305 O\n0.702610 0.724450 0.907315 O\n0.297390 0.275550 0.092684 O\n0.297398 0.817137 0.092694 O\n0.737541 0.252769 0.505537 O\n0.717802 0.729821 0.459653 O\n",
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"formula_full": "Li3 Fe2 Cu2 O8",
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{
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"structure_string": "Li4 Fe2 Cu3 O10\n1.0\n5.017789 0.090060 0.077077\n-1.471491 5.002118 -0.132845\n-1.657772 -2.289933 6.970876\nLi Fe Cu O\n4 2 3 10\ndirect\n0.221463 0.914487 0.401406 Li\n0.395077 0.291279 0.773106 Li\n0.604924 0.708723 0.226896 Li\n0.778539 0.085515 0.598596 Li\n0.094897 0.680133 0.686078 Fe\n0.905105 0.319868 0.313924 Fe\n0.000000 0.500000 0.000000 Cu\n0.693197 0.876762 0.892088 Cu\n0.306804 0.123239 0.107914 Cu\n0.878894 0.674524 0.458041 O\n0.566382 0.102161 0.331377 O\n0.793492 0.475622 0.755539 O\n0.206510 0.524379 0.244462 O\n0.056468 0.021706 0.834417 O\n0.121108 0.325478 0.541961 O\n0.334216 0.660720 0.917073 O\n0.665786 0.339282 0.082928 O\n0.433620 0.897840 0.668625 O\n0.943533 0.978296 0.165585 O\n",
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"formula_full": "Li4 Fe2 Cu3 O10",
"formula_reduced": "Li4Fe2Cu3O10",
"formula_anonymous": "A2B3C4D10",
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},
{
"id": "jvasp-45174",
"created_at": "2022-09-04T14:38:03.269041Z",
"updated_at": "2022-09-04T14:38:03.269067Z",
"structure_string": "Li5 Fe2 Cu3 O10\n1.0\n5.003388 0.109841 0.075073\n-1.364860 5.034597 -0.118012\n-1.763592 -2.302646 6.959572\nLi Fe Cu O\n5 2 3 10\ndirect\n0.206423 0.909805 0.399862 Li\n0.401094 0.282149 0.789297 Li\n0.500000 0.500000 0.500000 Li\n0.598907 0.717850 0.210703 Li\n0.793578 0.090194 0.600137 Li\n0.100068 0.677814 0.688786 Fe\n0.899933 0.322185 0.311213 Fe\n0.697333 0.884970 0.897474 Cu\n0.302667 0.115029 0.102525 Cu\n0.000000 0.500000 0.000000 Cu\n0.661747 0.339376 0.077117 O\n0.060802 0.017333 0.831057 O\n0.338253 0.660623 0.922882 O\n0.133704 0.325368 0.542811 O\n0.209948 0.528164 0.252304 O\n0.439028 0.874598 0.658977 O\n0.560972 0.125402 0.341022 O\n0.790052 0.471836 0.747696 O\n0.866297 0.674632 0.457188 O\n0.939198 0.982667 0.168942 O\n",
"nsites": 20,
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],
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"volume": 175.92102534492037,
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"formula_full": "Li5 Fe2 Cu3 O10",
"formula_reduced": "Li5Fe2Cu3O10",
"formula_anonymous": "A2B3C5D10",
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},
{
"id": "jvasp-112446",
"created_at": "2022-09-04T14:38:40.650622Z",
"updated_at": "2022-09-04T14:38:40.650637Z",
"structure_string": "Li3 Fe4 Cu1 O8\n1.0\n5.037020 0.010726 2.849784\n1.711018 4.737521 2.849784\n-0.041277 -0.029045 5.801992\nLi Fe Cu O\n3 4 1 8\ndirect\n0.000000 0.500000 -0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.500000 0.000000 -0.000001 Li\n0.500000 0.500001 0.499999 Fe\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.499999 Fe\n0.499999 0.000001 0.499999 Fe\n0.500000 0.500000 -0.000001 Cu\n0.248810 0.248811 0.279204 O\n0.259541 0.767599 0.732982 O\n0.767597 0.259543 0.732982 O\n0.749669 0.749669 0.265717 O\n0.250331 0.250332 0.734280 O\n0.232402 0.740459 0.267016 O\n0.740458 0.232403 0.267016 O\n0.751189 0.751191 0.720794 O\n",
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],
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"formula_full": "Li3 Fe4 Cu1 O8",
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},
{
"id": "jvasp-44504",
"created_at": "2022-09-04T14:38:32.837989Z",
"updated_at": "2022-09-04T14:38:32.838006Z",
"structure_string": "Li2 Fe3 Cu1 O8\n1.0\n5.850943 0.121731 0.086077\n3.030894 5.006200 0.086077\n3.030894 1.749888 4.691198\nLi Fe Cu O\n2 3 1 8\ndirect\n0.124263 0.124263 0.124263 Li\n0.875735 0.875737 0.875739 Li\n-0.000001 0.500000 0.500001 Fe\n0.499999 -0.000000 0.500001 Fe\n0.499999 0.500000 0.000001 Fe\n0.499999 0.500000 0.500001 Cu\n0.263229 0.263230 0.263231 O\n0.252306 0.252307 0.712238 O\n0.252306 0.712238 0.252308 O\n0.712237 0.252306 0.252308 O\n0.287761 0.747693 0.747694 O\n0.747692 0.287762 0.747694 O\n0.747692 0.747693 0.287764 O\n0.736768 0.736770 0.736771 O\n",
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],
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"formula_full": "Li2 Fe3 Cu1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-50088",
"created_at": "2022-09-04T14:37:00.919044Z",
"updated_at": "2022-09-04T14:37:00.919072Z",
"structure_string": "Li1 Fe1 Cu1 S2\n1.0\n3.803555 0.002319 -0.003212\n-1.900005 -3.295156 0.001582\n-0.005998 0.000510 -6.258685\nLi Fe Cu S\n1 1 1 2\ndirect\n0.999774 0.999909 0.011071 Li\n0.666774 0.333390 0.621729 Fe\n0.333329 0.666651 0.366051 Cu\n0.666616 0.333306 0.245584 S\n0.333509 0.666747 0.755566 S\n",
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"elements": [
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"formula_full": "Li1 Fe1 Cu1 S2",
"formula_reduced": "LiFeCuS2",
"formula_anonymous": "ABCD2",
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},
{
"id": "jvasp-112414",
"created_at": "2022-09-04T14:38:40.060141Z",
"updated_at": "2022-09-04T14:38:40.060161Z",
"structure_string": "Li2 Fe2 Ge4 O12\n1.0\n6.320741 0.046383 0.946476\n0.450286 6.304852 0.946476\n-0.054772 -0.051376 5.145036\nLi Fe Ge O\n2 2 4 12\ndirect\n0.268852 0.731148 0.250001 Li\n0.731149 0.268851 0.750002 Li\n0.912276 0.087723 0.250001 Fe\n0.087724 0.912276 0.750001 Fe\n0.399098 0.203690 0.294455 Ge\n0.796310 0.600901 0.205547 Ge\n0.600903 0.796309 0.705547 Ge\n0.203691 0.399097 0.794456 Ge\n0.643283 0.120681 0.124562 O\n0.565105 0.707017 0.400403 O\n0.356718 0.879317 0.875441 O\n0.120682 0.643282 0.624562 O\n0.189529 0.027038 0.383665 O\n0.707018 0.565104 0.900404 O\n0.810472 0.972961 0.616337 O\n0.027039 0.189528 0.883666 O\n0.292983 0.434895 0.099599 O\n0.972962 0.810471 0.116337 O\n0.434895 0.292982 0.599600 O\n0.879318 0.356716 0.375440 O\n",
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],
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"density_atomic": 0.09730513291233814,
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"formula_full": "Li2 Fe2 Ge4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-119310",
"created_at": "2022-09-04T14:38:47.119118Z",
"updated_at": "2022-09-04T14:38:47.119146Z",
"structure_string": "Li2 Fe2 Mo4 O16\n1.0\n6.227524 -0.087205 -2.227214\n-2.067194 6.864443 -0.094783\n-0.035693 0.015516 6.943695\nLi Fe Mo O\n2 2 4 16\ndirect\n0.775171 0.447011 0.274694 Li\n0.224830 0.552990 0.725307 Li\n0.407934 0.096261 0.326018 Fe\n0.592066 0.903740 0.673983 Fe\n0.820559 0.964005 0.227521 Mo\n0.334814 0.573778 0.285409 Mo\n0.179442 0.035996 0.772479 Mo\n0.665187 0.426223 0.714592 Mo\n0.294172 0.282287 0.740503 O\n0.123314 0.049464 0.362606 O\n0.097413 0.482604 0.348588 O\n0.759777 0.962360 0.958955 O\n0.470928 0.374007 0.342190 O\n0.239759 0.571953 0.023075 O\n0.902588 0.517397 0.651413 O\n0.876687 0.950536 0.637395 O\n0.684143 0.136151 0.279354 O\n0.419827 0.845855 0.387381 O\n0.760242 0.428048 0.976925 O\n0.705828 0.717714 0.259498 O\n0.240223 0.037641 0.041046 O\n0.580174 0.154146 0.612619 O\n0.529073 0.625993 0.657810 O\n0.315858 0.863850 0.720647 O\n",
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],
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"formula_full": "Li2 Fe2 Mo4 O16",
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{
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"created_at": "2022-09-04T14:38:46.649450Z",
"updated_at": "2022-09-04T14:38:46.649468Z",
"structure_string": "Li4 Fe3 Ni3 O12\n1.0\n5.607077 -0.085641 -1.271876\n-0.462237 5.614092 -1.357283\n-0.010217 -0.018738 6.385060\nLi Fe Ni O\n4 3 3 12\ndirect\n0.809393 0.850610 0.347869 Li\n0.190606 0.149389 0.652130 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.000000 Li\n0.162000 0.663892 0.656965 Fe\n0.500000 0.000000 -0.000000 Fe\n0.838000 0.336108 0.343035 Fe\n0.663407 0.669133 0.666754 Ni\n0.000000 0.000000 0.000000 Ni\n0.336592 0.330866 0.333246 Ni\n0.602515 0.556067 0.349001 O\n0.261539 0.225441 0.009025 O\n0.933130 0.886324 0.677886 O\n0.413403 0.897705 0.688724 O\n0.919753 0.433534 0.657489 O\n0.253121 0.758099 0.973555 O\n0.066869 0.113676 0.322114 O\n0.738460 0.774558 0.990974 O\n0.586596 0.102294 0.311276 O\n0.746879 0.241900 0.026445 O\n0.397484 0.443933 0.650998 O\n0.080247 0.566466 0.342511 O\n",
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"formula_full": "Li4 Fe3 Ni3 O12",
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},
{
"id": "jvasp-112810",
"created_at": "2022-09-04T14:38:43.907134Z",
"updated_at": "2022-09-04T14:38:43.907160Z",
"structure_string": "Li3 Fe3 Ni1 O8\n1.0\n4.912428 0.009279 2.815901\n1.619879 4.637675 2.815901\n-0.029151 -0.020737 5.756884\nLi Fe Ni O\n3 3 1 8\ndirect\n0.500000 0.000000 -0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 -0.000000 0.499999 Fe\n0.000000 0.499999 0.500000 Fe\n0.500001 0.499999 0.500000 Fe\n0.000000 -0.000000 0.500000 Ni\n0.753675 0.272067 0.714018 O\n0.262173 0.262172 0.717602 O\n0.754200 0.754198 0.723148 O\n0.272069 0.753673 0.714018 O\n0.727933 0.246326 0.285981 O\n0.245801 0.245801 0.276851 O\n0.737828 0.737827 0.282397 O\n0.246326 0.727931 0.285981 O\n",
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],
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"formula_full": "Li3 Fe3 Ni1 O8",
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"formula_anonymous": "AB3C3D8",
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},
{
"id": "jvasp-111961",
"created_at": "2022-09-04T14:38:28.276101Z",
"updated_at": "2022-09-04T14:38:28.276131Z",
"structure_string": "Li3 Fe3 Ni1 O8\n1.0\n4.933104 0.019227 2.938861\n1.679299 4.638516 2.938861\n0.027296 0.019227 5.742096\nLi Fe Ni O\n3 3 1 8\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000001 0.500000 Fe\n0.000000 0.500001 0.500000 Fe\n0.499999 0.500001 -0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.741881 0.741883 0.741881 O\n0.237805 0.738551 0.237805 O\n0.738550 0.237806 0.237805 O\n0.258118 0.258119 0.258118 O\n0.237805 0.237806 0.738550 O\n0.762194 0.261451 0.762195 O\n0.261450 0.762196 0.762194 O\n0.762194 0.762196 0.261449 O\n",
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"formula_full": "Li3 Fe3 Ni1 O8",
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},
{
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"created_at": "2022-09-04T14:38:01.931893Z",
"updated_at": "2022-09-04T14:38:01.931909Z",
"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n5.768632 0.069010 0.048797\n2.944080 4.961278 0.048797\n2.944080 1.699765 4.661271\nLi Fe Ni O\n2 3 1 8\ndirect\n0.122445 0.122445 0.122445 Li\n0.497936 0.497937 0.497937 Li\n0.002053 0.501272 0.501271 Fe\n0.501270 0.002054 0.501271 Fe\n0.501270 0.501271 0.002054 Fe\n0.878250 0.878253 0.878252 Ni\n0.263444 0.263444 0.263444 O\n0.249153 0.249154 0.712867 O\n0.249153 0.712867 0.249154 O\n0.712866 0.249153 0.249154 O\n0.284057 0.747837 0.747837 O\n0.747835 0.284058 0.747837 O\n0.747835 0.747837 0.284058 O\n0.742425 0.742427 0.742427 O\n",
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"formula_full": "Li2 Fe3 Ni1 O8",
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}
]
}