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{
"id": "mp-626378",
"created_at": "2022-09-04T14:48:27.257604Z",
"structure_string": "As12 H4 O24\n1.0\n4.709909 0.000000 0.000000\n0.000000 11.429782 0.000000\n0.000000 5.578792 11.548930\nAs H O\n12 4 24\ndirect\n0.246872 0.328879 0.029647 As\n0.746872 0.171121 0.970353 As\n0.753128 0.671121 0.970353 As\n0.253128 0.828879 0.029647 As\n0.555429 0.803318 0.554314 As\n0.055429 0.696682 0.445686 As\n0.444571 0.196682 0.445686 As\n0.944571 0.303318 0.554314 As\n0.380767 0.512420 0.751213 As\n0.880767 0.987580 0.248787 As\n0.619233 0.487580 0.248787 As\n0.119233 0.012420 0.751213 As\n0.842129 0.447162 0.728034 H\n0.342129 0.052838 0.271966 H\n0.157871 0.552838 0.271966 H\n0.657871 0.947162 0.728034 H\n0.109614 0.226028 0.964228 O\n0.609614 0.273972 0.035772 O\n0.890386 0.773972 0.035772 O\n0.390386 0.726028 0.964228 O\n0.267557 0.481912 0.890838 O\n0.767557 0.018088 0.109162 O\n0.732443 0.518088 0.109162 O\n0.232443 0.981912 0.890838 O\n0.533794 0.665827 0.704690 O\n0.033794 0.834173 0.295310 O\n0.466206 0.334173 0.295310 O\n0.966206 0.165827 0.704690 O\n0.189144 0.797718 0.513965 O\n0.689144 0.702282 0.486035 O\n0.810856 0.202282 0.486035 O\n0.310856 0.297718 0.513965 O\n0.648987 0.400982 0.765107 O\n0.148987 0.099018 0.234893 O\n0.351013 0.599018 0.234893 O\n0.851013 0.900982 0.765107 O\n0.109319 0.503343 0.668894 O\n0.609319 0.996657 0.331106 O\n0.890681 0.496657 0.331106 O\n0.390681 0.003343 0.668894 O\n",
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"spacegroup": 14
},
{
"id": "mp-1175290",
"created_at": "2022-09-04T14:48:27.281946Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.845949 0.000068 0.388696\n-2.056367 14.443487 4.440897\n-2.840611 -0.155907 10.176370\nLi Mn Co O\n14 8 2 24\ndirect\n0.499985 0.166712 0.833314 Li\n0.999955 0.666595 0.333387 Li\n0.621047 0.123400 0.118506 Li\n0.121111 0.623520 0.618544 Li\n0.378936 0.209786 0.548161 Li\n0.878973 0.709964 0.048131 Li\n0.873655 0.377188 0.370221 Li\n0.373825 0.876456 0.871278 Li\n0.626329 0.456153 0.796452 Li\n0.126158 0.956839 0.295408 Li\n0.123363 0.287803 0.958916 Li\n0.623226 0.787146 0.459389 Li\n0.876739 0.046042 0.707392 Li\n0.376620 0.545520 0.207772 Li\n0.498910 0.828921 0.168728 Mn\n0.748970 0.750464 0.747400 Mn\n0.751049 0.082859 0.419280 Mn\n0.001136 0.004468 0.997865 Mn\n0.501197 0.504427 0.498060 Mn\n0.998812 0.328903 0.668625 Mn\n0.248754 0.250465 0.246954 Mn\n0.251283 0.582895 0.919724 Mn\n0.749983 0.416681 0.083330 Co\n0.249962 0.916667 0.583307 Co\n0.053160 0.472400 0.633867 O\n0.553172 0.972566 0.133705 O\n0.446887 0.360943 0.532804 O\n0.946835 0.860860 0.032831 O\n0.808026 0.237854 0.378281 O\n0.308291 0.737821 0.878619 O\n0.191758 0.095475 0.288099 O\n0.691940 0.595445 0.788406 O\n0.055871 0.126345 0.985468 O\n0.555965 0.626443 0.485564 O\n0.944038 0.206879 0.681122 O\n0.444088 0.707074 0.181122 O\n0.306759 0.403747 0.210808 O\n0.806834 0.903175 0.710723 O\n0.193227 0.429551 0.955885 O\n0.693116 0.930208 0.455861 O\n0.556921 0.317581 0.795953 O\n0.057061 0.817840 0.296048 O\n0.442984 0.015596 0.870579 O\n0.943111 0.515744 0.370727 O\n0.310022 0.067912 0.552135 O\n0.810081 0.567757 0.052383 O\n0.689937 0.265486 0.114342 O\n0.189937 0.765428 0.614527 O\n",
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"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -331.07363359,
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"spacegroup": 12
},
{
"id": "mp-26358",
"created_at": "2022-09-04T14:48:27.283448Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n5.107083 0.000000 0.000000\n0.000000 8.608415 0.000000\n0.000000 2.583350 12.312444\nLi Fe P O\n4 4 8 28\ndirect\n0.512447 0.374296 0.684960 Li\n0.024257 0.411907 0.085504 Li\n0.487553 0.874296 0.184960 Li\n0.975743 0.911907 0.585504 Li\n0.988261 0.750731 0.019291 Fe\n0.011739 0.250731 0.519291 Fe\n0.493288 0.764378 0.467577 Fe\n0.506712 0.264378 0.967577 Fe\n0.491223 0.031101 0.639324 P\n0.002149 0.970190 0.355872 P\n0.514413 0.427148 0.382848 P\n0.508777 0.531101 0.139324 P\n0.485587 0.927148 0.882848 P\n0.997851 0.470190 0.855872 P\n0.000725 0.073265 0.118145 P\n0.999275 0.573265 0.618145 P\n0.792733 0.839421 0.368220 O\n0.419333 0.417572 0.066520 O\n0.295183 0.080697 0.094910 O\n0.853376 0.219664 0.055892 O\n0.661295 0.794989 0.942210 O\n0.197243 0.893059 0.912339 O\n0.029602 0.566267 0.943815 O\n0.207267 0.339421 0.868220 O\n0.718886 0.406595 0.847372 O\n0.569253 0.093363 0.893350 O\n0.529706 0.918361 0.757850 O\n0.048430 0.593570 0.742722 O\n0.580667 0.917572 0.566520 O\n0.704817 0.580697 0.594910 O\n0.124074 0.412563 0.612139 O\n0.330010 0.677227 0.127844 O\n0.669990 0.177227 0.627844 O\n0.198543 0.071889 0.632170 O\n0.146624 0.719664 0.555892 O\n0.281114 0.906595 0.347372 O\n0.338705 0.294989 0.442210 O\n0.430747 0.593363 0.393350 O\n0.802757 0.393059 0.412339 O\n0.970398 0.066267 0.443815 O\n0.470294 0.418361 0.257850 O\n0.951570 0.093570 0.242722 O\n0.875926 0.912563 0.112139 O\n0.801457 0.571889 0.132170 O\n",
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"Li",
"Fe",
"P",
"O"
],
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"density_atomic": 0.08128535310195643,
"volume": 541.3029324583321,
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"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
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},
{
"id": "mp-1187003",
"created_at": "2022-09-04T14:48:27.310990Z",
"structure_string": "Sm2 Ir1 Au1\n1.0\n0.000000 3.590618 3.590618\n3.590618 0.000000 3.590618\n3.590618 3.590618 0.000000\nSm Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
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],
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"density": 12.373708546929555,
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"volume": 92.58435530191502,
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"formula_full": "Sm2 Ir1 Au1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:39:44.329000Z",
"spacegroup": 225
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{
"id": "mp-1226612",
"created_at": "2022-09-04T14:48:27.321151Z",
"structure_string": "Ce1 Y1 Co17\n1.0\n4.703677 -4.160753 0.000000\n4.703677 4.160753 0.000000\n1.023182 0.000000 6.195929\nCe Y Co\n1 1 17\ndirect\n0.653180 0.653180 0.653180 Ce\n0.343726 0.343726 0.343726 Y\n0.713781 0.288224 0.999442 Co\n0.999442 0.713781 0.288224 Co\n0.288224 0.999442 0.713781 Co\n0.999442 0.288224 0.713781 Co\n0.713781 0.999442 0.288224 Co\n0.288224 0.713781 0.999442 Co\n0.347304 0.347304 0.849080 Co\n0.849080 0.347304 0.347304 Co\n0.347304 0.849080 0.347304 Co\n0.654007 0.654007 0.143379 Co\n0.143379 0.654007 0.654007 Co\n0.654007 0.143379 0.654007 Co\n0.003277 0.003277 0.498992 Co\n0.498992 0.003277 0.003277 Co\n0.003277 0.498992 0.003277 Co\n0.902016 0.902016 0.902016 Co\n0.097554 0.097554 0.097554 Co\n",
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{
"id": "mp-887364",
"created_at": "2022-09-04T14:48:27.352254Z",
"structure_string": "Li6 Fe2 O2 F6\n1.0\n1.490719 4.940597 0.000000\n-1.490719 4.940597 0.000000\n0.000000 1.826993 10.202348\nLi Fe O F\n6 2 2 6\ndirect\n0.252854 0.252854 0.884651 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.001118 0.001118 0.250968 Li\n0.747146 0.747146 0.115349 Li\n0.998882 0.998882 0.749032 Li\n0.260776 0.260776 0.382073 Fe\n0.739224 0.739224 0.617927 Fe\n0.123339 0.123339 0.567800 O\n0.876661 0.876661 0.432200 O\n0.128984 0.128984 0.061086 F\n0.379079 0.379079 0.175909 F\n0.373354 0.373354 0.704789 F\n0.871016 0.871016 0.938914 F\n0.620921 0.620921 0.824091 F\n0.626646 0.626646 0.295211 F\n",
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"formula_full": "Li6 Fe2 O2 F6",
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{
"id": "mp-776458",
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"structure_string": "Li4 Mn3 Fe2 Sn3 O16\n1.0\n6.063674 0.003025 0.038637\n-3.029430 5.241001 0.022358\n0.060794 0.075767 9.715780\nLi Mn Fe Sn O\n4 3 2 3 16\ndirect\n0.345240 0.673016 0.884694 Li\n0.967576 0.982978 0.993155 Li\n0.977777 0.988602 0.502392 Li\n0.675245 0.338649 0.394596 Li\n0.662467 0.831796 0.218245 Mn\n0.830036 0.660869 0.715269 Mn\n0.831079 0.170726 0.715050 Mn\n0.338171 0.668907 0.499266 Fe\n0.682842 0.343975 0.988708 Fe\n0.172164 0.833255 0.213947 Sn\n0.171553 0.338884 0.213058 Sn\n0.338639 0.168994 0.714511 Sn\n0.148187 0.828359 0.601553 O\n0.035293 0.516376 0.343680 O\n0.345843 0.674366 0.095624 O\n0.992441 0.995539 0.318355 O\n0.977168 0.988040 0.808579 O\n0.148421 0.320419 0.601768 O\n0.494781 0.965440 0.337808 O\n0.495224 0.529888 0.336674 O\n0.319054 0.159580 0.088698 O\n0.672225 0.834087 0.610033 O\n0.534908 0.495118 0.834554 O\n0.536647 0.039747 0.834867 O\n0.689869 0.346137 0.607289 O\n0.828273 0.674249 0.103315 O\n0.960781 0.480283 0.829180 O\n0.828097 0.152023 0.102973 O\n",
"nsites": 28,
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"formula_reduced": "Li4Mn3Fe2Sn3O16",
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{
"id": "mp-861486",
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"structure_string": "Li12 V2 O6 F6\n1.0\n5.218660 0.000000 0.000000\n-1.897588 -6.373104 0.000000\n-0.203018 0.041792 -7.872807\nLi V O F\n12 2 6 6\ndirect\n0.884450 0.086538 0.340789 Li\n0.751027 0.663886 0.222562 Li\n0.714222 0.173328 0.757431 Li\n0.072165 0.454784 0.139619 Li\n0.395398 0.802934 0.910970 Li\n0.443132 0.323481 0.413103 Li\n0.566060 0.677979 0.606812 Li\n0.610742 0.195903 0.105988 Li\n0.931936 0.543966 0.852894 Li\n0.279566 0.348781 0.762559 Li\n0.314771 0.833275 0.232604 Li\n0.101369 0.908897 0.656276 Li\n0.968615 0.493836 0.510387 V\n0.977779 0.994209 0.010119 V\n0.784207 0.367821 0.297862 O\n0.967243 0.276464 0.942321 O\n0.653953 0.416160 0.645497 O\n0.660633 0.920285 0.139313 O\n0.061471 0.726651 0.050463 O\n0.219281 0.646674 0.690706 O\n0.896772 0.787065 0.448921 F\n0.233349 0.117785 0.228026 F\n0.344304 0.076067 0.850855 F\n0.331871 0.573558 0.346872 F\n0.763940 0.882501 0.779242 F\n0.071741 0.207174 0.557812 F\n",
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"formula_full": "Li12 V2 O6 F6",
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},
{
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