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{
"id": "mp-1023399",
"created_at": "2022-09-04T14:48:11.566461Z",
"structure_string": "Li2 Mg12 Al2\n1.0\n5.013850 0.000000 0.000000\n0.000000 6.267131 0.000000\n0.000000 0.000000 10.949464\nLi Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.167216 Li\n0.500000 0.000000 0.667216 Li\n0.500000 0.250669 0.416517 Mg\n0.500000 0.749331 0.416517 Mg\n0.000000 0.750523 0.085389 Mg\n0.000000 0.249477 0.085389 Mg\n0.000000 0.000000 0.331002 Mg\n0.000000 0.500000 0.331817 Mg\n0.500000 0.750669 0.916517 Mg\n0.500000 0.249331 0.916517 Mg\n0.000000 0.250523 0.585389 Mg\n0.000000 0.749477 0.585389 Mg\n0.000000 0.500000 0.831002 Mg\n0.000000 0.000000 0.831817 Mg\n0.500000 0.000000 0.166150 Al\n0.500000 0.500000 0.666150 Al\n",
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"volume": 344.05903723387877,
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"formula_full": "Li2 Mg12 Al2",
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"spacegroup": 38
},
{
"id": "mp-752815",
"created_at": "2022-09-04T14:48:11.570131Z",
"structure_string": "Li1 V3 O1 F11\n1.0\n5.478007 0.000000 0.000000\n-0.341442 6.008163 0.000000\n-1.657801 -1.857329 6.594723\nLi V O F\n1 3 1 11\ndirect\n0.186565 0.526563 0.622580 Li\n0.592983 0.159564 0.363135 V\n0.316632 0.659594 0.161191 V\n0.974733 0.976124 0.955476 V\n0.305270 0.967651 0.155197 O\n0.830592 0.074168 0.197236 F\n0.965086 0.665740 0.009888 F\n0.871444 0.311303 0.567763 F\n0.658441 0.930371 0.809805 F\n0.548792 0.403878 0.238866 F\n0.612567 0.841620 0.387592 F\n0.396424 0.254909 0.533805 F\n0.415900 0.565033 0.930786 F\n0.177703 0.615243 0.364418 F\n0.095101 0.272333 0.988425 F\n0.095683 0.849688 0.735378 F\n",
"nsites": 16,
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"elements": [
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"O",
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],
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"density_atomic": 0.07371555418290691,
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"formula_full": "Li1 V3 O1 F11",
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"formula_anonymous": "ABC3D11",
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"spacegroup": 1
},
{
"id": "mp-865580",
"created_at": "2022-09-04T14:48:06.895793Z",
"structure_string": "Li2 Dy1 In1\n1.0\n0.000000 3.429728 3.429728\n3.429728 0.000000 3.429728\n3.429728 3.429728 0.000000\nLi Dy In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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],
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"formula_full": "Li2 Dy1 In1",
"formula_reduced": "Li2DyIn",
"formula_anonymous": "ABC2",
"energy": -12.3144924,
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"updated_at": "2021-11-28T01:38:26.731000Z",
"spacegroup": 225
},
{
"id": "mp-776094",
"created_at": "2022-09-04T14:47:58.124504Z",
"structure_string": "Li2 Fe2 F8\n1.0\n5.042372 0.000000 0.000000\n-0.216346 5.120507 0.000000\n-0.818039 -0.134944 5.062620\nLi Fe F\n2 2 8\ndirect\n0.753272 0.022326 0.682908 Li\n0.246728 0.977674 0.317092 Li\n0.780631 0.456683 0.199841 Fe\n0.219369 0.543317 0.800159 Fe\n0.600249 0.159868 0.318868 F\n0.044390 0.262033 0.006408 F\n0.088554 0.285424 0.509417 F\n0.563868 0.357267 0.828512 F\n0.436132 0.642733 0.171488 F\n0.911446 0.714576 0.490583 F\n0.955610 0.737967 0.993592 F\n0.399751 0.840132 0.681132 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 3.525994149878465,
"density_atomic": 0.09180325266122669,
"volume": 130.71432277331746,
"volume_molar": 6.5598337590749285,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -69.15406483,
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"updated_at": "2021-11-28T01:38:26.731000Z",
"spacegroup": 2
},
{
"id": "mp-1247675",
"created_at": "2022-09-04T14:48:10.368372Z",
"structure_string": "Ca32 Mn28 Cr4 O96\n1.0\n10.814855 -0.000018 -0.001461\n-0.000026 15.138591 0.000012\n-0.001444 0.000009 10.670352\nCa Mn Cr O\n32 28 4 96\ndirect\n0.021859 0.124999 0.496038 Ca\n0.021265 0.124997 0.995521 Ca\n0.022298 0.625000 0.495481 Ca\n0.022366 0.625000 0.995904 Ca\n0.522522 0.125003 0.495859 Ca\n0.522898 0.124999 0.995200 Ca\n0.522326 0.625000 0.495694 Ca\n0.522240 0.624998 0.995594 Ca\n0.478206 0.375151 0.004153 Ca\n0.477832 0.374846 0.504573 Ca\n0.478205 0.874850 0.004157 Ca\n0.477827 0.875155 0.504581 Ca\n0.977526 0.375262 0.004132 Ca\n0.977697 0.375182 0.504573 Ca\n0.977527 0.874740 0.004130 Ca\n0.977697 0.874817 0.504568 Ca\n0.228201 0.375421 0.245964 Ca\n0.227998 0.375231 0.745313 Ca\n0.228199 0.874584 0.245967 Ca\n0.227996 0.874767 0.745314 Ca\n0.727311 0.375024 0.245673 Ca\n0.727550 0.374819 0.745504 Ca\n0.727319 0.874977 0.245671 Ca\n0.727547 0.875177 0.745499 Ca\n0.272590 0.124998 0.254896 Ca\n0.272418 0.125000 0.753775 Ca\n0.272121 0.625001 0.254200 Ca\n0.272372 0.624998 0.754469 Ca\n0.771427 0.124999 0.254620 Ca\n0.772025 0.124998 0.754278 Ca\n0.772487 0.625001 0.254337 Ca\n0.772254 0.624999 0.754366 Ca\n0.000083 0.000069 0.749699 Mn\n0.000080 0.500151 0.250127 Mn\n0.000001 0.500019 0.749982 Mn\n0.499820 0.999959 0.250277 Mn\n0.500090 0.000194 0.750211 Mn\n0.500070 0.500016 0.250067 Mn\n0.500007 0.499918 0.750015 Mn\n0.250059 0.000204 0.499654 Mn\n0.250146 0.500118 0.999823 Mn\n0.250061 0.499981 0.499934 Mn\n0.749746 0.999876 0.000090 Mn\n0.750126 0.000111 0.500227 Mn\n0.749974 0.500035 0.999980 Mn\n0.749956 0.499948 0.500073 Mn\n0.250059 0.249795 0.499654 Mn\n0.250148 0.749882 0.999823 Mn\n0.250061 0.750020 0.499934 Mn\n0.749747 0.250124 0.000092 Mn\n0.750127 0.249890 0.500227 Mn\n0.749971 0.749965 0.999982 Mn\n0.749954 0.750053 0.500074 Mn\n0.000081 0.249932 0.749702 Mn\n0.000081 0.749848 0.250129 Mn\n0.000001 0.749983 0.749981 Mn\n0.499820 0.250041 0.250275 Mn\n0.500089 0.249806 0.750213 Mn\n0.500073 0.749984 0.250068 Mn\n0.500008 0.750080 0.750015 Mn\n0.999310 0.999549 0.249383 Cr\n0.249730 0.999675 0.999924 Cr\n0.249736 0.250334 0.999895 Cr\n0.999301 0.250436 0.249373 Cr\n0.104139 0.269582 0.104017 O\n0.103880 0.270207 0.602852 O\n0.103945 0.770539 0.102991 O\n0.103902 0.770220 0.603042 O\n0.603559 0.270290 0.103019 O\n0.603877 0.270245 0.602917 O\n0.603888 0.770219 0.102997 O\n0.603934 0.770163 0.603014 O\n0.396180 0.229714 0.396966 O\n0.396542 0.230142 0.896996 O\n0.396085 0.729804 0.396954 O\n0.396203 0.729740 0.896956 O\n0.895419 0.229543 0.396257 O\n0.896424 0.229762 0.897257 O\n0.896065 0.729853 0.397031 O\n0.896120 0.729832 0.896987 O\n0.146514 0.230258 0.352917 O\n0.145325 0.229552 0.853923 O\n0.146270 0.729767 0.353097 O\n0.146035 0.729876 0.852942 O\n0.646298 0.229739 0.352807 O\n0.646408 0.229793 0.853104 O\n0.646050 0.729786 0.352942 O\n0.646143 0.729780 0.853071 O\n0.354230 0.270249 0.146411 O\n0.353719 0.270169 0.647219 O\n0.353847 0.770394 0.146894 O\n0.353877 0.770194 0.646961 O\n0.853404 0.269681 0.146787 O\n0.854084 0.270291 0.647120 O\n0.853968 0.770408 0.147100 O\n0.853953 0.770197 0.646997 O\n0.353848 0.479606 0.146893 O\n0.353875 0.479805 0.646963 O\n0.354229 0.979749 0.146410 O\n0.353721 0.979833 0.647219 O\n0.853968 0.479591 0.147099 O\n0.853952 0.479803 0.646997 O\n0.853404 0.980319 0.146789 O\n0.854082 0.979707 0.647122 O\n0.146515 0.019743 0.352916 O\n0.145319 0.020447 0.853926 O\n0.146270 0.520231 0.353098 O\n0.146036 0.520128 0.852943 O\n0.646296 0.020257 0.352808 O\n0.646406 0.020206 0.853106 O\n0.646054 0.520214 0.352939 O\n0.646143 0.520218 0.853070 O\n0.396181 0.020284 0.396965 O\n0.396543 0.019861 0.896996 O\n0.396085 0.520194 0.396955 O\n0.396203 0.520260 0.896958 O\n0.895416 0.020457 0.396254 O\n0.896419 0.020237 0.897253 O\n0.896065 0.520147 0.397032 O\n0.896122 0.520166 0.896987 O\n0.103947 0.479462 0.102991 O\n0.103900 0.479782 0.603041 O\n0.104142 0.980420 0.104018 O\n0.103878 0.979790 0.602852 O\n0.603888 0.479782 0.102998 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O\n0.759737 0.875002 0.460808 O\n0.759661 0.874948 0.960967 O\n",
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"formula_full": "Ca32 Mn28 Cr4 O96",
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{
"id": "mp-540549",
"created_at": "2022-09-04T14:48:10.925320Z",
"structure_string": "Al6 P18 O54\n1.0\n9.483424 6.531220 0.000000\n-9.483424 6.531220 0.000000\n0.000000 5.597149 7.514155\nAl P O\n6 18 54\ndirect\n0.419342 0.594995 0.485792 Al\n0.594995 0.419342 0.985792 Al\n0.085609 0.924944 0.489516 Al\n0.924944 0.085609 0.989516 Al\n0.741961 0.232755 0.519162 Al\n0.232755 0.741961 0.019162 Al\n0.618998 0.674976 0.651597 P\n0.674976 0.618998 0.151597 P\n0.267096 0.995427 0.679117 P\n0.995427 0.267096 0.179117 P\n0.932821 0.326100 0.685281 P\n0.326100 0.932821 0.185281 P\n0.843045 0.905973 0.807771 P\n0.905973 0.843045 0.307771 P\n0.494297 0.220670 0.831952 P\n0.220670 0.494297 0.331952 P\n0.162964 0.560430 0.832505 P\n0.560430 0.162964 0.332505 P\n0.583490 0.881451 0.774649 P\n0.881451 0.583490 0.274649 P\n0.284169 0.252849 0.719637 P\n0.252849 0.284169 0.219637 P\n0.938001 0.573711 0.736571 P\n0.573711 0.938001 0.236571 P\n0.806890 0.233035 0.679184 O\n0.233035 0.806890 0.179184 O\n0.514732 0.588478 0.613552 O\n0.588478 0.514732 0.113552 O\n0.141432 0.921456 0.659853 O\n0.921456 0.141432 0.159853 O\n0.077017 0.370921 0.521091 O\n0.370921 0.077017 0.021091 O\n0.764196 0.809205 0.466941 O\n0.809205 0.764196 0.966941 O\n0.412465 0.037447 0.517785 O\n0.037447 0.412465 0.017785 O\n0.934150 0.258701 0.852315 O\n0.258701 0.934150 0.352315 O\n0.652629 0.593823 0.777431 O\n0.593823 0.652629 0.277431 O\n0.259286 0.916282 0.849203 O\n0.916282 0.259286 0.349203 O\n0.132712 0.180895 0.870571 O\n0.180895 0.132712 0.370571 O\n0.792691 0.481857 0.907379 O\n0.481857 0.792691 0.407379 O\n0.437608 0.828824 0.922116 O\n0.828824 0.437608 0.422116 O\n0.348497 0.398177 0.561508 O\n0.398177 0.348497 0.061508 O\n0.977438 0.718128 0.600917 O\n0.718128 0.977438 0.100917 O\n0.664633 0.029445 0.612167 O\n0.029445 0.664633 0.112167 O\n0.246618 0.534386 0.698629 O\n0.534386 0.246618 0.198629 O\n0.913126 0.912663 0.635553 O\n0.912663 0.913126 0.135553 O\n0.560366 0.186475 0.696697 O\n0.186475 0.560366 0.196697 O\n0.248427 0.671979 0.863232 O\n0.671979 0.248427 0.363232 O\n0.928174 0.034828 0.815524 O\n0.034828 0.928174 0.315524 O\n0.597810 0.327132 0.853059 O\n0.327132 0.597810 0.353059 O\n0.153597 0.298045 0.138447 O\n0.298045 0.153597 0.638447 O\n0.762217 0.558374 0.219451 O\n0.558374 0.762217 0.719451 O\n0.482448 0.953516 0.141454 O\n0.953516 0.482448 0.641454 O\n0.273754 0.392549 0.291848 O\n0.392549 0.273754 0.791848 O\n0.870637 0.680836 0.361675 O\n0.680836 0.870637 0.861675 O\n0.609217 0.063898 0.279069 O\n0.063898 0.609217 0.779069 O\n",
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"volume": 930.8284015389579,
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"formula_full": "Al6 P18 O54",
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"updated_at": "2021-11-28T01:38:26.746000Z",
"spacegroup": 9
},
{
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"created_at": "2022-09-04T14:48:03.800481Z",
"structure_string": "Sr4 Mn4 O12\n1.0\n-2.761875 4.783716 0.000000\n0.000000 0.000000 9.249444\n5.523755 0.000003 0.000000\nSr Mn O\n4 4 12\ndirect\n0.333333 0.750002 0.666667 Sr\n0.666667 0.250002 0.333333 Sr\n0.000000 0.500002 0.000000 Sr\n0.000000 0.000002 0.000000 Sr\n0.333333 0.113080 0.666664 Mn\n0.666665 0.613085 0.333336 Mn\n0.666670 0.886905 0.333335 Mn\n0.333332 0.386904 0.666666 Mn\n0.181079 0.250002 0.818921 O\n0.818921 0.750002 0.637841 O\n0.362159 0.750002 0.181079 O\n0.637842 0.250002 0.818921 O\n0.181079 0.250002 0.362158 O\n0.818921 0.750002 0.181079 O\n0.000003 0.500001 0.500001 O\n0.500002 0.000001 0.499998 O\n0.999997 0.000001 0.499998 O\n0.499998 0.500001 0.500001 O\n0.499999 0.500001 0.999997 O\n0.500002 0.000001 0.000003 O\n",
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