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{
"id": "mp-1207754",
"created_at": "2022-09-04T14:39:58.481629Z",
"structure_string": "Y4 Fe34 N6\n1.0\n4.324256 -7.489830 0.000000\n4.324256 7.489830 0.000000\n0.000000 0.000000 8.383774\nY Fe N\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Y\n0.666667 0.333333 0.750000 Y\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.381460 0.052880 0.250000 Fe\n0.618540 0.947120 0.750000 Fe\n0.947120 0.328580 0.250000 Fe\n0.052880 0.381460 0.750000 Fe\n0.052880 0.671420 0.750000 Fe\n0.947120 0.618540 0.250000 Fe\n0.671420 0.618540 0.250000 Fe\n0.328580 0.947120 0.750000 Fe\n0.328580 0.381460 0.750000 Fe\n0.671420 0.052880 0.250000 Fe\n0.618540 0.671420 0.750000 Fe\n0.381460 0.328580 0.250000 Fe\n0.333333 0.666667 0.607963 Fe\n0.666667 0.333333 0.392037 Fe\n0.666667 0.333333 0.107963 Fe\n0.333333 0.666667 0.892037 Fe\n0.169256 0.338511 0.020710 Fe\n0.830744 0.661489 0.979290 Fe\n0.661489 0.830744 0.020710 Fe\n0.830744 0.661489 0.520710 Fe\n0.338511 0.169256 0.979290 Fe\n0.169256 0.338511 0.479290 Fe\n0.169256 0.830744 0.020710 Fe\n0.338511 0.169256 0.520710 Fe\n0.830744 0.169256 0.979290 Fe\n0.661489 0.830744 0.479290 Fe\n0.830744 0.169256 0.520710 Fe\n0.169256 0.830744 0.479290 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.164044 0.328088 0.250000 N\n0.835956 0.671912 0.750000 N\n0.671912 0.835956 0.250000 N\n0.328088 0.164044 0.750000 N\n0.164044 0.835956 0.250000 N\n0.835956 0.164044 0.750000 N\n",
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},
{
"id": "mp-849382",
"created_at": "2022-09-04T14:43:23.134152Z",
"structure_string": "Li16 Mn15 Fe1 P16 O64\n1.0\n24.663981 0.000000 0.000000\n0.000000 4.787811 0.000000\n0.000000 0.003840 10.562616\nLi Mn Fe P O\n16 15 1 16 64\ndirect\n0.312521 0.999980 0.000014 Li\n0.187513 0.000014 0.999987 Li\n0.062508 0.999995 0.999998 Li\n0.937492 0.999995 0.999998 Li\n0.812487 0.000014 0.999987 Li\n0.687479 0.999980 0.000014 Li\n0.562415 0.000340 0.999693 Li\n0.437585 0.000340 0.999693 Li\n0.187509 0.499992 0.499986 Li\n0.312593 0.499883 0.500083 Li\n0.937494 0.500007 0.500005 Li\n0.062506 0.500007 0.500005 Li\n0.687407 0.499883 0.500083 Li\n0.437693 0.500442 0.500218 Li\n0.562307 0.500442 0.500218 Li\n0.812491 0.499992 0.499986 Li\n0.125003 0.972384 0.281145 Mn\n0.874997 0.972384 0.281145 Mn\n0.624895 0.972369 0.281263 Mn\n0.375105 0.972369 0.281263 Mn\n0.874993 0.527621 0.781129 Mn\n0.624725 0.527633 0.780988 Mn\n0.125007 0.527621 0.781129 Mn\n0.375275 0.527633 0.780988 Mn\n0.250009 0.472399 0.218862 Mn\n0.749991 0.472399 0.218862 Mn\n0.000000 0.472489 0.218856 Mn\n0.500000 0.472630 0.219073 Mn\n0.250111 0.027696 0.718835 Mn\n0.749889 0.027696 0.718835 Mn\n0.000000 0.027594 0.718844 Mn\n0.500000 0.025909 0.719406 Fe\n0.250011 0.909302 0.408062 P\n0.000000 0.909302 0.408078 P\n0.749989 0.909302 0.408062 P\n0.500000 0.910307 0.408702 P\n0.250006 0.590751 0.908091 P\n0.000000 0.590688 0.908062 P\n0.500000 0.591337 0.906747 P\n0.749994 0.590751 0.908091 P\n0.875003 0.409313 0.091908 P\n0.124997 0.409313 0.091908 P\n0.624985 0.409420 0.091978 P\n0.375015 0.409420 0.091978 P\n0.125000 0.090701 0.591927 P\n0.624494 0.089750 0.592126 P\n0.875000 0.090701 0.591927 P\n0.375506 0.089750 0.592126 P\n0.249996 0.787567 0.544770 O\n0.000000 0.787500 0.544724 O\n0.750004 0.787567 0.544770 O\n0.500000 0.790207 0.545874 O\n0.300189 0.776641 0.338844 O\n0.199816 0.776512 0.338856 O\n0.050188 0.776505 0.338843 O\n0.949812 0.776505 0.338843 O\n0.800184 0.776512 0.338856 O\n0.699811 0.776641 0.338844 O\n0.550108 0.776589 0.339347 O\n0.449892 0.776589 0.339347 O\n0.374981 0.768443 0.595852 O\n0.124990 0.769437 0.595971 O\n0.875010 0.769437 0.595971 O\n0.625019 0.768443 0.595852 O\n0.124991 0.730584 0.095931 O\n0.625009 0.730625 0.095971 O\n0.374991 0.730625 0.095971 O\n0.875009 0.730584 0.095931 O\n0.300208 0.723439 0.838758 O\n0.199813 0.723542 0.838814 O\n0.800187 0.723542 0.838814 O\n0.949809 0.723518 0.838811 O\n0.050191 0.723518 0.838811 O\n0.699792 0.723439 0.838758 O\n0.550057 0.726939 0.837559 O\n0.449943 0.726939 0.837559 O\n0.249991 0.712436 0.044661 O\n0.000000 0.712424 0.044676 O\n0.500000 0.710975 0.043780 O\n0.750009 0.712436 0.044661 O\n0.124989 0.287550 0.955307 O\n0.875011 0.287550 0.955307 O\n0.624975 0.287961 0.955199 O\n0.375025 0.287961 0.955199 O\n0.175178 0.276524 0.161181 O\n0.074800 0.276539 0.161173 O\n0.925200 0.276539 0.161173 O\n0.675190 0.276467 0.161153 O\n0.574834 0.276490 0.161186 O\n0.425166 0.276490 0.161186 O\n0.324810 0.276467 0.161153 O\n0.824822 0.276524 0.161181 O\n0.249986 0.269424 0.904013 O\n0.000000 0.269450 0.904021 O\n0.750014 0.269424 0.904013 O\n0.500000 0.269788 0.902921 O\n0.249996 0.230568 0.404084 O\n0.750004 0.230568 0.404084 O\n0.000000 0.230537 0.404029 O\n0.500000 0.231338 0.403705 O\n0.175199 0.223423 0.661187 O\n0.074810 0.223454 0.661181 O\n0.925190 0.223454 0.661181 O\n0.325432 0.223605 0.661551 O\n0.573796 0.218831 0.661629 O\n0.674568 0.223605 0.661551 O\n0.426204 0.218831 0.661629 O\n0.824801 0.223423 0.661187 O\n0.124993 0.212528 0.455310 O\n0.875007 0.212528 0.455310 O\n0.624735 0.212630 0.455810 O\n0.375265 0.212630 0.455810 O\n",
"nsites": 112,
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"elements": [
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"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.3422581119289023,
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"volume": 1247.3021381263059,
"volume_molar": 6.7066330768264075,
"formula_full": "Li16 Mn15 Fe1 P16 O64",
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"updated_at": "2021-11-28T01:36:15.696000Z",
"spacegroup": 6
},
{
"id": "mp-1185524",
"created_at": "2022-09-04T14:45:14.304776Z",
"structure_string": "Li95 Mn16 O64\n1.0\n13.418913 0.000000 -0.000001\n0.000000 13.440092 0.000000\n-0.000001 0.000000 9.445450\nLi Mn O\n95 16 64\ndirect\n0.625000 0.125000 0.106219 Li\n0.125001 0.625001 0.108385 Li\n0.625000 0.625001 0.109147 Li\n0.480818 0.016499 0.123407 Li\n0.480818 0.233501 0.123407 Li\n0.769181 0.016499 0.123407 Li\n0.769181 0.233501 0.123407 Li\n0.266785 0.517117 0.124749 Li\n0.266785 0.732883 0.124749 Li\n0.983214 0.517117 0.124749 Li\n0.983214 0.732883 0.124749 Li\n0.482280 0.515920 0.125138 Li\n0.482280 0.734080 0.125138 Li\n0.767719 0.515920 0.125138 Li\n0.767719 0.734080 0.125138 Li\n0.253114 0.024891 0.128458 Li\n0.253114 0.225110 0.128458 Li\n0.996885 0.024891 0.128458 Li\n0.996885 0.225110 0.128458 Li\n0.371241 0.372624 0.141532 Li\n0.371241 0.877377 0.141532 Li\n0.878761 0.372624 0.141532 Li\n0.878761 0.877377 0.141532 Li\n0.125001 0.125001 0.341814 Li\n0.625000 0.125001 0.357159 Li\n0.125001 0.625001 0.358602 Li\n0.625000 0.625001 0.358733 Li\n0.516460 0.266322 0.373593 Li\n0.516460 0.983677 0.373593 Li\n0.733540 0.266322 0.373593 Li\n0.733540 0.983677 0.373593 Li\n0.516195 0.482995 0.375042 Li\n0.516195 0.767004 0.375042 Li\n0.733805 0.482995 0.375042 Li\n0.733805 0.767004 0.375042 Li\n0.017046 0.482623 0.375150 Li\n0.017046 0.767377 0.375150 Li\n0.232954 0.482623 0.375150 Li\n0.232954 0.767377 0.375150 Li\n0.017815 0.267528 0.377411 Li\n0.017815 0.982472 0.377411 Li\n0.232185 0.267528 0.377411 Li\n0.232185 0.982472 0.377411 Li\n0.374496 0.374146 0.391590 Li\n0.374496 0.875855 0.391590 Li\n0.875506 0.374146 0.391590 Li\n0.875506 0.875855 0.391590 Li\n0.125001 0.125000 0.606590 Li\n0.625000 0.125000 0.606867 Li\n0.125001 0.625001 0.607978 Li\n0.625000 0.625001 0.608382 Li\n0.484264 0.016334 0.623739 Li\n0.484264 0.233666 0.623739 Li\n0.765735 0.016334 0.623739 Li\n0.765735 0.233666 0.623739 Li\n0.266873 0.516721 0.625100 Li\n0.266873 0.733279 0.625100 Li\n0.983127 0.516721 0.625100 Li\n0.983127 0.733279 0.625100 Li\n0.482809 0.517233 0.625337 Li\n0.482809 0.732767 0.625337 Li\n0.767191 0.517233 0.625337 Li\n0.767191 0.732767 0.625337 Li\n0.265537 0.017253 0.626112 Li\n0.265537 0.232747 0.626112 Li\n0.984463 0.017253 0.626112 Li\n0.984463 0.232747 0.626112 Li\n0.375065 0.374998 0.642758 Li\n0.375065 0.875004 0.642758 Li\n0.874936 0.374998 0.642758 Li\n0.874936 0.875004 0.642758 Li\n0.625000 0.125001 0.854797 Li\n0.125001 0.625001 0.857941 Li\n0.625000 0.625001 0.858845 Li\n0.125001 0.125001 0.868066 Li\n0.518017 0.268708 0.874567 Li\n0.518017 0.981292 0.874567 Li\n0.731984 0.268708 0.874567 Li\n0.731984 0.981292 0.874567 Li\n0.017524 0.483607 0.874965 Li\n0.017524 0.766393 0.874965 Li\n0.232477 0.483607 0.874965 Li\n0.232477 0.766393 0.874965 Li\n0.516640 0.483496 0.875552 Li\n0.516640 0.766505 0.875552 Li\n0.733361 0.483496 0.875552 Li\n0.733361 0.766505 0.875552 Li\n0.017108 0.266894 0.876274 Li\n0.017108 0.983106 0.876274 Li\n0.232892 0.266894 0.876274 Li\n0.232892 0.983106 0.876274 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0.737103 O\n0.125001 0.008023 0.737469 O\n0.125001 0.241977 0.737469 O\n0.375549 0.491681 0.763463 O\n0.375549 0.758320 0.763463 O\n0.874452 0.491681 0.763463 O\n0.874452 0.758320 0.763463 O\n0.376425 0.256409 0.766567 O\n0.376425 0.993592 0.766567 O\n0.873577 0.256409 0.766567 O\n0.873577 0.993592 0.766567 O\n0.000346 0.125001 0.973070 O\n0.249655 0.125000 0.973070 O\n0.507855 0.125001 0.981902 O\n0.742145 0.125000 0.981902 O\n0.008033 0.625001 0.986524 O\n0.241967 0.625001 0.986524 O\n0.507789 0.625001 0.987395 O\n0.742212 0.625001 0.987395 O\n",
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"volume": 1703.5003697220156,
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"formula_full": "Li95 Mn16 O64",
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"updated_at": "2021-11-28T01:36:56.340000Z",
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},
{
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"created_at": "2022-09-04T14:45:42.918750Z",
"structure_string": "In1 Fe17 O24\n1.0\n-3.000508 4.300500 9.070112\n3.000508 -4.300500 9.070112\n3.000508 4.300500 -9.070112\nIn Fe O\n1 17 24\ndirect\n0.870255 0.000000 0.870255 In\n0.754896 0.251768 0.503129 Fe\n0.921299 0.417528 0.503770 Fe\n0.964972 0.835186 0.129786 Fe\n0.915779 0.915404 0.494835 Fe\n0.915779 0.420944 0.000375 Fe\n0.199932 0.334400 0.865531 Fe\n0.086242 0.582472 0.503770 Fe\n0.251361 0.748232 0.503129 Fe\n0.407115 0.915525 0.491589 Fe\n0.294600 0.164814 0.129786 Fe\n0.252240 0.254832 0.507072 Fe\n0.252240 0.745168 0.997408 Fe\n0.579431 0.579056 0.494835 Fe\n0.579431 0.084596 0.000375 Fe\n0.531131 0.665600 0.865531 Fe\n0.576064 0.084475 0.491589 Fe\n0.635709 0.500000 0.135709 Fe\n0.837231 0.105359 0.270677 O\n0.837231 0.566555 0.731872 O\n0.986906 0.250717 0.736189 O\n0.819529 0.091649 0.727880 O\n0.151331 0.419076 0.732255 O\n0.180539 0.921509 0.259031 O\n0.007728 0.748721 0.259006 O\n0.856965 0.583263 0.273702 O\n0.165318 0.894641 0.731872 O\n0.165318 0.433445 0.270677 O\n0.326452 0.597983 0.259361 O\n0.010404 0.714469 0.724874 O\n0.010404 0.285531 0.295935 O\n0.326452 0.067091 0.728469 O\n0.313179 0.580924 0.732255 O\n0.485472 0.749283 0.736189 O\n0.636231 0.908351 0.727880 O\n0.337522 0.078491 0.259031 O\n0.510285 0.251279 0.259006 O\n0.690439 0.416737 0.273702 O\n0.497549 0.237595 0.735144 O\n0.497549 0.762405 0.259953 O\n0.661378 0.932909 0.259361 O\n0.661378 0.402017 0.728469 O\n",
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"structure_string": "Fe16 H20 O34\n1.0\n10.847636 0.117024 -0.336674\n0.059277 5.916232 -0.032330\n0.170387 -0.059599 10.850945\nFe H O\n16 20 34\ndirect\n0.331500 0.014943 0.077066 Fe\n0.148311 0.035570 0.630227 Fe\n0.838837 0.288739 0.587824 Fe\n0.712534 0.232893 0.073852 Fe\n0.688526 0.994765 0.796917 Fe\n0.884519 0.995655 0.248168 Fe\n0.153487 0.265787 0.340970 Fe\n0.337470 0.274465 0.789998 Fe\n0.331386 0.485658 0.074160 Fe\n0.141181 0.537158 0.627596 Fe\n0.810071 0.789718 0.527252 Fe\n0.888435 0.694672 0.955376 Fe\n0.683848 0.467841 0.804746 Fe\n0.873035 0.503938 0.258558 Fe\n0.161486 0.773216 0.340220 Fe\n0.353780 0.774533 0.787260 Fe\n0.314643 0.076575 0.273697 H\n0.386805 0.040133 0.579165 H\n0.540372 0.221611 0.899940 H\n0.733238 0.263658 0.363322 H\n0.635902 0.120432 0.582240 H\n0.979416 0.029467 0.482145 H\n0.667193 0.890049 0.207340 H\n0.509856 0.253279 0.181910 H\n0.085478 0.321736 0.827608 H\n0.312577 0.494901 0.277618 H\n0.383041 0.525333 0.579188 H\n0.553465 0.742361 0.906631 H\n0.747255 0.624253 0.672565 H\n0.981134 0.529076 0.474722 H\n0.134725 0.761067 0.076797 H\n0.526809 0.722465 0.125772 H\n0.097637 0.853691 0.831066 H\n0.006313 0.379039 0.017839 H\n0.989465 0.073139 0.958712 H\n0.703799 0.601404 0.132154 H\n0.281581 0.036112 0.353992 O\n0.040478 0.027158 0.321098 O\n0.350739 0.030226 0.660412 O\n0.345286 0.021995 0.901505 O\n0.792929 0.233709 0.765336 O\n0.558150 0.236391 0.811522 O\n0.898432 0.249761 0.154129 O\n0.817258 0.295911 0.391335 O\n0.675649 0.981093 0.611092 O\n0.942727 0.019006 0.565464 O\n0.701809 0.040120 0.216567 O\n0.710982 0.010887 0.963394 O\n0.234216 0.257192 0.155157 O\n0.478152 0.244694 0.097342 O\n0.143044 0.287466 0.755393 O\n0.147785 0.268877 0.514935 O\n0.273522 0.505320 0.358022 O\n0.036454 0.502862 0.321544 O\n0.340894 0.524555 0.657736 O\n0.342264 0.524863 0.900031 O\n0.794037 0.726098 0.794828 O\n0.562655 0.739845 0.816975 O\n0.894956 0.719053 0.135228 O\n0.835470 0.762958 0.359959 O\n0.704875 0.530992 0.603953 O\n0.954110 0.545741 0.562575 O\n0.709787 0.470974 0.969015 O\n0.211260 0.755886 0.126467 O\n0.437999 0.743361 0.131834 O\n0.151165 0.806367 0.755385 O\n0.159305 0.801150 0.518602 O\n0.998345 0.438822 0.933945 O\n0.012939 0.917926 0.934767 O\n0.700187 0.488752 0.197825 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.474601516698125,
"density_atomic": 0.10048429452324133,
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"volume_molar": 5.993116425380406,
"formula_full": "Fe16 H20 O34",
"formula_reduced": "Fe8H10O17",
"formula_anonymous": "A8B10C17",
"energy": -460.92330658,
"energy_per_atom": -6.584618665428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.46930658,
"band_gap": 0.2107000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 78.5041884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.679000Z",
"spacegroup": 1
},
{
"id": "mp-1196404",
"created_at": "2022-09-04T14:48:27.880554Z",
"structure_string": "Dy4 Fe34\n1.0\n0.000000 0.000000 -8.254430\n-4.245658 -7.367089 0.000000\n-4.245658 7.367089 0.000000\nDy Fe\n4 34\ndirect\n0.750000 0.000012 0.999988 Dy\n0.250000 0.999988 0.000012 Dy\n0.250000 0.666769 0.333231 Dy\n0.750000 0.333231 0.666769 Dy\n0.606772 0.666678 0.333322 Fe\n0.393228 0.333322 0.666678 Fe\n0.106772 0.333322 0.666678 Fe\n0.893228 0.666678 0.333322 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670522 0.038079 Fe\n0.750000 0.367462 0.329292 Fe\n0.750000 0.962068 0.632638 Fe\n0.750000 0.367362 0.037932 Fe\n0.750000 0.961921 0.329478 Fe\n0.750000 0.670708 0.632538 Fe\n0.250000 0.329478 0.961921 Fe\n0.250000 0.632538 0.670708 Fe\n0.250000 0.037932 0.367362 Fe\n0.250000 0.632638 0.962068 Fe\n0.250000 0.038079 0.670522 Fe\n0.250000 0.329292 0.367462 Fe\n0.485990 0.833969 0.667855 Fe\n0.485904 0.833880 0.166120 Fe\n0.485990 0.332145 0.166031 Fe\n0.514010 0.166031 0.332145 Fe\n0.514096 0.166120 0.833880 Fe\n0.514010 0.667855 0.833969 Fe\n0.985990 0.166031 0.332145 Fe\n0.985904 0.166120 0.833880 Fe\n0.985990 0.667855 0.833969 Fe\n0.014010 0.833969 0.667855 Fe\n0.014096 0.833880 0.166120 Fe\n0.014010 0.332145 0.166031 Fe\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Dy",
"Fe"
],
"chemical_system": "Dy-Fe",
"density": 8.196244772350708,
"density_atomic": 0.07359114971391892,
"volume": 516.3664400912701,
"volume_molar": 8.183240489394041,
"formula_full": "Dy4 Fe34",
"formula_reduced": "Dy2Fe17",
"formula_anonymous": "A2B17",
"energy": -306.770221,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -306.770221,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:23.495000Z",
"spacegroup": 194
}
]
}