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{
"id": "jvasp-119420",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.890890 -0.039085 -0.494761\n-1.621716 5.485941 -0.038455\n0.046966 -0.034872 8.546038\nLi Mn Co O\n8 2 4 14\ndirect\n0.429728 0.362478 0.852671 Li\n0.720160 0.929628 0.427511 Li\n0.852760 0.216438 0.705183 Li\n0.145637 0.774454 0.293134 Li\n0.277026 0.078054 0.561574 Li\n0.559641 0.635070 0.154482 Li\n0.007668 0.499321 0.004783 Li\n0.145056 0.289815 0.293256 Li\n0.000230 0.001343 0.001304 Mn\n0.574718 0.149003 0.149910 Mn\n0.429233 0.858262 0.857218 Co\n0.713687 0.426251 0.426915 Co\n0.285260 0.569662 0.569335 Co\n0.857477 0.715026 0.712840 Co\n0.720537 0.700135 0.918293 O\n0.285240 0.296450 0.066462 O\n0.565613 0.870663 0.655275 O\n0.716060 0.162678 0.936600 O\n-0.005667 0.724937 0.509272 O\n0.138730 0.015561 0.793816 O\n0.437396 0.599017 0.371875 O\n0.833062 0.446507 0.216257 O\n0.578596 0.417443 0.632675 O\n0.847148 0.969739 0.196513 O\n0.000286 0.271399 0.501609 O\n0.285050 0.840276 0.065300 O\n0.449479 0.117124 0.348133 O\n0.150194 0.563274 0.777800 O\n",
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"structure_string": "Li2 Mo4 As2 O18\n1.0\n5.490971 0.000000 0.000000\n0.000000 7.635231 0.000000\n0.000000 0.000000 8.898410\nLi Mo As O\n2 4 2 18\ndirect\n0.000000 0.500000 0.389930 Li\n0.500000 0.000000 0.610070 Li\n0.500000 0.209580 0.263287 Mo\n0.500000 0.790420 0.263287 Mo\n0.000000 0.709580 0.736712 Mo\n0.000000 0.290420 0.736712 Mo\n0.000000 0.000000 0.043813 As\n0.500000 0.500000 0.956187 As\n0.000000 0.500000 0.613330 O\n0.759239 0.500000 0.851201 O\n0.500000 0.308610 0.058642 O\n0.500000 0.691390 0.058642 O\n0.744571 0.318979 0.335659 O\n0.500000 0.000000 0.386670 O\n0.259240 0.000000 0.148799 O\n0.240760 0.500000 0.851201 O\n0.000000 0.191390 0.941358 O\n0.744571 0.681020 0.335659 O\n0.755429 0.818979 0.664341 O\n0.255429 0.681020 0.335659 O\n0.244571 0.818979 0.664341 O\n0.755429 0.181021 0.664341 O\n0.255429 0.318979 0.335659 O\n0.000000 0.808610 0.941358 O\n0.244571 0.181021 0.664341 O\n0.740760 0.000000 0.148799 O\n",
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{
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{
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"updated_at": "2022-09-04T14:38:45.824225Z",
"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n14.622119 -0.021248 0.167888\n13.507183 5.600253 0.167888\n-0.047649 -0.009450 4.277183\nZr Ti Pb O\n3 2 5 15\ndirect\n0.110952 0.110952 0.529232 Zr\n0.903573 0.903571 0.529205 Zr\n0.507264 0.507263 0.526715 Zr\n0.709605 0.709604 0.518076 Ti\n0.304888 0.304888 0.518075 Ti\n0.007127 0.007127 0.963683 Pb\n0.610856 0.610855 0.968174 Pb\n0.210485 0.210485 0.974519 Pb\n0.803881 0.803880 0.974586 Pb\n0.403404 0.403403 0.968261 Pb\n0.507353 0.007263 0.605702 O\n0.898515 0.424602 0.601451 O\n0.306536 0.811211 0.600166 O\n0.203176 0.708321 0.600156 O\n0.589852 0.116260 0.601472 O\n0.007263 0.507353 0.605702 O\n0.304048 0.304048 0.102167 O\n0.811212 0.306536 0.600166 O\n0.507349 0.507348 0.061519 O\n0.902755 0.902753 0.062858 O\n0.116260 0.589852 0.601472 O\n0.710598 0.710597 0.102160 O\n0.111927 0.111927 0.062876 O\n0.424603 0.898514 0.601451 O\n0.708321 0.203176 0.600156 O\n",
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{
"id": "jvasp-111959",
"created_at": "2022-09-04T14:38:44.884480Z",
"updated_at": "2022-09-04T14:38:44.884506Z",
"structure_string": "Fe3 Co3 Sb2 O16\n1.0\n5.668147 -0.000688 0.094492\n2.850173 4.899428 0.094492\n-0.154641 -0.088931 9.177853\nFe Co Sb O\n3 3 2 16\ndirect\n0.167813 0.167813 0.214082 Fe\n0.336665 0.831338 0.714045 Fe\n0.831338 0.336665 0.714045 Fe\n0.169136 0.662818 0.213751 Co\n0.662819 0.169136 0.213751 Co\n0.831275 0.831275 0.714134 Co\n0.336210 0.336210 0.490168 Sb\n0.670476 0.670476 0.993926 Sb\n0.319238 0.843191 0.102571 O\n0.666235 0.666235 0.610269 O\n0.969188 0.514238 0.832570 O\n0.514238 0.969188 0.832570 O\n0.162125 0.162125 0.602908 O\n0.846306 0.846305 0.098244 O\n0.485702 0.029710 0.332999 O\n0.001882 0.001882 0.311306 O\n0.685356 0.160519 0.601824 O\n0.000671 0.000671 0.812118 O\n0.516087 0.516087 0.834962 O\n0.331390 0.331390 0.110809 O\n0.485371 0.485371 0.331549 O\n0.160519 0.685356 0.601824 O\n0.029709 0.485702 0.332999 O\n0.843191 0.319238 0.102571 O\n",
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{
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"created_at": "2022-09-04T14:38:45.536211Z",
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"structure_string": "Na2 Y1 Cu1 F6\n1.0\n5.279453 -0.000000 3.048094\n1.759818 4.977516 3.048094\n-0.000000 -0.000000 6.096188\nNa Y Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750001 0.749999 Na\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.499999 Cu\n0.249168 0.249169 0.750831 F\n0.249168 0.750832 0.750831 F\n0.750831 0.750832 0.249168 F\n0.249168 0.750832 0.249168 F\n0.750831 0.249169 0.750831 F\n0.750831 0.249169 0.249168 F\n",
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{
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"created_at": "2022-09-04T14:38:39.683570Z",
"updated_at": "2022-09-04T14:38:39.683582Z",
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{
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"structure_string": "Mn2 Ag4 Sn2 Se8\n1.0\n7.048286 -0.000000 0.000000\n0.000000 7.450366 0.000000\n-0.000000 0.000000 8.299282\nMn Ag Sn Se\n2 4 2 8\ndirect\n0.497371 0.339964 -0.000000 Mn\n-0.002629 0.660037 0.500000 Mn\n0.520637 0.820768 0.253165 Ag\n0.020637 0.179233 0.246835 Ag\n0.020637 0.179233 0.753165 Ag\n0.520637 0.820768 0.746834 Ag\n0.001864 0.663188 -0.000000 Sn\n0.501864 0.336812 0.500000 Sn\n0.853775 0.343805 -0.000000 Se\n0.353775 0.656196 0.500000 Se\n0.892963 0.839286 0.256935 Se\n0.392962 0.160714 0.243064 Se\n0.392962 0.160714 0.756935 Se\n0.892963 0.839286 0.743064 Se\n0.372292 0.652687 -0.000000 Se\n0.872292 0.347313 0.500000 Se\n",
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"created_at": "2022-09-04T14:38:33.152830Z",
"updated_at": "2022-09-04T14:38:33.152857Z",
"structure_string": "Li5 Ti2 Fe3 O10\n1.0\n4.823547 -0.009402 1.617873\n0.330038 4.704429 1.687098\n0.019949 0.073185 7.630693\nLi Ti Fe O\n5 2 3 10\ndirect\n0.502553 0.783685 0.409874 Li\n0.517458 0.585695 0.789040 Li\n0.998007 0.501480 0.501450 Li\n0.493433 0.219349 0.592938 Li\n0.478646 0.417179 0.213791 Li\n0.005916 0.876117 0.705011 Ti\n0.990096 0.127007 0.297674 Ti\n0.997327 0.696961 0.101094 Fe\n-0.001255 0.306039 0.901851 Fe\n0.497845 0.001354 0.001426 Fe\n0.228104 0.134613 0.451823 O\n0.224523 0.961676 0.858294 O\n0.767889 0.868424 0.551053 O\n0.757932 0.637150 0.956356 O\n0.227263 0.765537 0.242682 O\n0.241753 0.553222 0.661261 O\n0.754272 0.449804 0.341636 O\n0.768762 0.237373 0.760333 O\n0.238232 0.365921 0.046517 O\n0.771420 0.041332 0.144556 O\n",
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"elements": [
"Pr",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Pr",
"density": 6.459671992103408,
"density_atomic": 0.05895520463607534,
"volume": 424.05077133261653,
"volume_molar": 10.21477373740636,
"formula_full": "Pr6 Cu8 P8 O3",
"formula_reduced": "Pr6Cu8P8O3",
"formula_anonymous": "A3B6C8D8",
"energy_above_hull": 1.8810810879999995,
"spacegroup": 21
}
]
}