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{
"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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"formula_full": "Li2 Fe2 Mo4 O16",
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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",
"nsites": 20,
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"volume": 205.5390029426087,
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"formula_full": "Li2 Fe2 Ge4 O12",
"formula_reduced": "LiFe(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"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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"volume": 78.41450805953889,
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"formula_full": "Li1 Fe1 Cu1 S2",
"formula_reduced": "LiFeCuS2",
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"spacegroup": 156
},
{
"id": "jvasp-116890",
"created_at": "2022-09-04T14:38:46.168747Z",
"updated_at": "2022-09-04T14:38:46.168773Z",
"structure_string": "Li3 Fe1 Cu3 O8\n1.0\n5.006613 -0.063547 2.908828\n1.643968 4.729438 2.908828\n-0.090578 -0.063547 5.789582\nLi Fe Cu O\n3 1 3 8\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.000000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 -0.000001 0.500000 Cu\n0.262431 0.262431 0.262431 O\n0.774408 0.774408 0.229466 O\n0.229466 0.774408 0.774409 O\n0.737569 0.737569 0.737570 O\n0.774408 0.229465 0.774409 O\n0.225591 0.225591 0.770534 O\n0.770534 0.225591 0.225592 O\n0.225591 0.770534 0.225591 O\n",
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"formula_full": "Li3 Fe1 Cu3 O8",
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{
"id": "jvasp-112834",
"created_at": "2022-09-04T14:38:44.220185Z",
"updated_at": "2022-09-04T14:38:44.220200Z",
"structure_string": "Li5 Fe5 Cu2 O12\n1.0\n5.032818 -0.047152 0.331781\n-2.336519 4.457820 0.331781\n0.097385 0.159304 9.504516\nLi Fe Cu O\n5 5 2 12\ndirect\n0.834741 0.666468 0.258446 Li\n0.682140 0.858181 0.739216 Li\n0.333531 0.165259 0.741554 Li\n0.141818 0.317859 0.260785 Li\n0.081109 0.918889 0.500000 Li\n0.922410 0.077590 -0.000000 Fe\n-0.008004 0.515812 0.741220 Fe\n0.484187 0.008003 0.258780 Fe\n0.583217 0.416783 -0.000000 Fe\n0.419467 0.580531 0.500000 Fe\n0.252467 0.747533 -0.000000 Cu\n0.750661 0.249339 0.500000 Cu\n0.203615 0.043458 0.123953 O\n0.075013 0.249071 0.612336 O\n0.750928 0.924986 0.387665 O\n0.845176 0.326719 0.129686 O\n0.673281 0.154824 0.870314 O\n0.697952 0.539509 0.622844 O\n0.460490 0.302047 0.377156 O\n0.581097 0.744269 0.111049 O\n0.255730 0.418902 0.888951 O\n0.352095 0.829672 0.629529 O\n0.170327 0.647903 0.370471 O\n0.956541 0.796384 0.876048 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.966307453019393,
"density_atomic": 0.11339186085325795,
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"formula_full": "Li5 Fe5 Cu2 O12",
"formula_reduced": "Li5Fe5(CuO6)2",
"formula_anonymous": "A2B5C5D12",
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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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],
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"volume": 141.43577384507844,
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"formula_full": "Li3 Fe2 Cu2 O8",
"formula_reduced": "Li3Fe2(CuO4)2",
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{
"id": "jvasp-42414",
"created_at": "2022-09-04T14:37:29.596608Z",
"updated_at": "2022-09-04T14:37:29.596628Z",
"structure_string": "Li2 Fe3 Cu1 O8\n1.0\n5.623485 -0.047739 0.056027\n-0.099590 5.789564 0.020273\n-2.720854 -2.798727 4.048390\nLi Fe Cu O\n2 3 1 8\ndirect\n-0.000000 0.499999 -0.000000 Li\n0.500001 0.499999 0.500000 Li\n0.000000 -0.000000 0.500000 Fe\n0.500001 0.000000 0.000000 Fe\n0.500001 -0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.241740 0.212081 0.970344 O\n0.720856 0.210677 0.959449 O\n0.251220 0.210614 0.489734 O\n0.739738 0.215415 0.475691 O\n0.260263 0.784583 0.524309 O\n0.748781 0.789385 0.510266 O\n0.279145 0.789322 0.040551 O\n0.758261 0.787918 0.029656 O\n",
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"formula_full": "Li2 Fe3 Cu1 O8",
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},
{
"id": "jvasp-42515",
"created_at": "2022-09-04T14:37:56.569850Z",
"updated_at": "2022-09-04T14:37:56.569874Z",
"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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},
{
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"created_at": "2022-09-04T14:38:03.269041Z",
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"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",
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"formula_full": "Li5 Fe2 Cu3 O10",
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},
{
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"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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"formula_full": "Li2 Fe3 Cu1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
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"created_at": "2022-09-04T14:37:06.566811Z",
"updated_at": "2022-09-04T14:37:06.566832Z",
"structure_string": "Li4 Fe3 Cu1 O8\n1.0\n5.737081 -0.001054 -0.001668\n-2.867706 4.968949 0.001575\n-2.867153 -1.656265 4.699649\nLi Fe Cu O\n4 3 1 8\ndirect\n0.500105 0.000014 0.500020 Li\n0.499959 0.500000 0.500001 Li\n0.000029 0.500001 0.500002 Li\n0.000071 0.999987 0.499981 Li\n0.500044 0.000001 0.000000 Fe\n0.500048 0.500000 0.000004 Fe\n0.000046 0.500002 -0.000002 Fe\n0.000049 0.000000 0.000000 Cu\n0.482649 0.741302 0.223913 O\n0.498071 0.749007 0.774461 O\n0.974587 0.250987 0.225531 O\n0.974582 0.723581 0.225512 O\n0.025510 0.276420 0.774489 O\n0.025518 0.749023 0.774475 O\n0.502021 0.250986 0.225536 O\n0.517448 0.258699 0.776088 O\n",
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"formula_full": "Li4 Fe3 Cu1 O8",
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{
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"created_at": "2022-09-04T14:38:11.235176Z",
"updated_at": "2022-09-04T14:38:11.235212Z",
"structure_string": "Li2 Fe1 Cu1 O4\n1.0\n0.000000 5.565729 0.356670\n2.782359 0.000000 0.000000\n0.000000 -2.182376 -4.717244\nLi Fe Cu O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.787155 0.000000 0.236272 O\n0.229810 0.500000 0.321471 O\n0.212844 0.000000 0.763727 O\n0.770189 0.500000 0.678528 O\n",
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],
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"formula_full": "Li2 Fe1 Cu1 O4",
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"formula_anonymous": "ABC2D4",
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}
]
}