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{
"id": "mp-1188835",
"created_at": "2022-09-04T14:47:26.951850Z",
"structure_string": "In1 B5 O10\n1.0\n4.302262 0.000000 -1.095350\n2.151130 -3.915823 -0.547675\n0.026703 0.000000 -8.639237\nIn B O\n1 5 10\ndirect\n0.371246 0.257507 0.000000 In\n0.144123 0.942063 0.774106 B\n0.913814 0.942063 0.225894 B\n0.798745 0.599772 0.774922 B\n0.601482 0.599772 0.225078 B\n0.620401 0.759198 0.500000 B\n0.870108 0.560384 0.602140 O\n0.569508 0.560384 0.397860 O\n0.428310 0.668642 0.848723 O\n0.903048 0.668642 0.151277 O\n0.044978 0.276619 0.842196 O\n0.678403 0.276619 0.157804 O\n0.826370 0.894346 0.818886 O\n0.279284 0.894346 0.181114 O\n0.268027 0.960731 0.602046 O\n0.771242 0.960731 0.397954 O\n",
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{
"id": "mp-803159",
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"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.223876 0.000000 0.000000\n-3.989223 7.410670 0.000000\n-0.045852 -4.696145 7.541551\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.915295 0.873507 0.858807 Li\n0.671763 0.199896 0.867818 Li\n0.328237 0.800104 0.132182 Li\n0.084705 0.126493 0.141193 Li\n0.649333 0.405582 0.948748 Mn\n0.350667 0.594418 0.051252 Mn\n0.144405 0.410669 0.436445 V\n0.855595 0.589331 0.563555 V\n0.246757 0.285789 0.745181 P\n0.961510 0.700693 0.753928 P\n0.534838 0.997525 0.751381 P\n0.465162 0.002475 0.248619 P\n0.038490 0.299307 0.246072 P\n0.753243 0.714211 0.254819 P\n0.205262 0.930432 0.908610 O\n0.097452 0.405879 0.711873 O\n0.454251 0.364311 0.794785 O\n0.818450 0.704138 0.791138 O\n0.142314 0.532866 0.912476 O\n0.512820 0.899066 0.891934 O\n0.194655 0.409435 0.578731 O\n0.859405 0.530995 0.725320 O\n0.008428 0.028420 0.583901 O\n0.512549 0.738943 0.802293 O\n0.737693 0.157579 0.730335 O\n0.381457 0.232603 0.572387 O\n0.618543 0.767397 0.427613 O\n0.262307 0.842421 0.269665 O\n0.487451 0.261057 0.197707 O\n0.991572 0.971580 0.416099 O\n0.140595 0.469005 0.274680 O\n0.805345 0.590565 0.421269 O\n0.487180 0.100934 0.108066 O\n0.857686 0.467134 0.087524 O\n0.181550 0.295862 0.208862 O\n0.545749 0.635689 0.205215 O\n0.902548 0.594121 0.288127 O\n0.794738 0.069568 0.091390 O\n",
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"elements": [
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"volume_molar": 7.283866978116862,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
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"energy": -89.30032449999999,
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},
{
"id": "mp-8711",
"created_at": "2022-09-04T14:47:26.972196Z",
"structure_string": "Cs2 Li14 Tb3 O14\n1.0\n-3.746827 4.113887 6.651295\n3.746827 -4.113887 6.651295\n3.746827 4.113887 -6.651295\nCs Li Tb O\n2 14 3 14\ndirect\n0.500000 0.766389 0.266389 Cs\n0.500000 0.233611 0.733611 Cs\n0.712974 0.141131 0.120329 Li\n0.979198 0.858869 0.571843 Li\n0.020802 0.592645 0.879671 Li\n0.287026 0.407355 0.428157 Li\n0.020802 0.141131 0.428157 Li\n0.155270 0.500000 0.655270 Li\n0.844730 0.500000 0.344730 Li\n0.415756 0.767882 0.647875 Li\n0.584244 0.232118 0.352125 Li\n0.879993 0.232118 0.647875 Li\n0.120007 0.767882 0.352125 Li\n0.712974 0.592645 0.571843 Li\n0.287026 0.858869 0.879671 Li\n0.979198 0.407355 0.120329 Li\n0.000000 0.000000 0.000000 Tb\n0.268374 0.268374 0.000000 Tb\n0.731626 0.731626 0.000000 Tb\n0.051651 0.868762 0.182890 O\n0.407973 0.629582 0.778391 O\n0.851190 0.629582 0.221609 O\n0.592027 0.370418 0.221609 O\n0.148810 0.370418 0.778391 O\n0.753746 0.052262 0.298516 O\n0.246254 0.544770 0.298516 O\n0.246254 0.947738 0.701484 O\n0.753746 0.455230 0.701484 O\n0.000000 0.701998 0.701998 O\n0.000000 0.298002 0.298002 O\n0.685872 0.868762 0.817110 O\n0.314128 0.131238 0.182890 O\n0.948349 0.131238 0.817110 O\n",
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"elements": [
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"formula_full": "Cs2 Li14 Tb3 O14",
"formula_reduced": "Cs2Li14Tb3O14",
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"spacegroup": 71
},
{
"id": "mp-632667",
"created_at": "2022-09-04T14:47:26.994449Z",
"structure_string": "Yb2 H4\n1.0\n1.895268 -3.282701 0.000000\n1.895268 3.282701 0.000000\n0.000000 0.000000 5.075785\nYb H\n2 4\ndirect\n0.666667 0.333333 0.750000 Yb\n0.333333 0.666667 0.250000 Yb\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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"density": 9.204932857872208,
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"volume": 63.15898922161962,
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"formula_full": "Yb2 H4",
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"spacegroup": 194
},
{
"id": "mp-1184920",
"created_at": "2022-09-04T14:47:26.996586Z",
"structure_string": "Ho2 Os6\n1.0\n2.909899 -5.040092 0.000000\n2.909899 5.040092 0.000000\n0.000000 0.000000 4.624966\nHo Os\n2 6\ndirect\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.158629 0.317258 0.250000 Os\n0.682742 0.841371 0.250000 Os\n0.158629 0.841371 0.250000 Os\n0.841371 0.682742 0.750000 Os\n0.317258 0.158629 0.750000 Os\n0.841371 0.158629 0.750000 Os\n",
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"formula_full": "Ho2 Os6",
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"energy": -73.50082311,
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},
{
"id": "mp-1235086",
"created_at": "2022-09-04T14:47:26.999933Z",
"structure_string": "K2 Li1 S2 O4 F2\n1.0\n4.234547 -0.068673 -1.408810\n-0.237218 6.092858 -0.478943\n0.367514 -0.535542 8.196676\nK Li S O F\n2 1 2 4 2\ndirect\n0.786950 0.780820 0.391742 K\n0.302583 0.313121 0.675693 K\n0.502941 0.255539 0.354803 Li\n0.921660 0.282675 0.093437 S\n0.030836 0.844244 0.906581 S\n0.963761 0.956397 0.754109 O\n0.143507 0.434156 0.236997 O\n0.649744 0.191555 0.141642 O\n0.312233 0.717781 0.932232 O\n0.305718 0.018356 0.403574 F\n0.746732 0.434523 0.544376 F\n",
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"elements": [
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"S",
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"F"
],
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"density": 1.9565650905624765,
"density_atomic": 0.0515835307128048,
"volume": 213.24635688943687,
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"formula_full": "K2 Li1 S2 O4 F2",
"formula_reduced": "K2LiS2(O2F)2",
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{
"id": "mp-1226401",
"created_at": "2022-09-04T14:47:27.004263Z",
"structure_string": "Cr1 H8 C4 N1 O10\n1.0\n-3.419663 -3.630151 0.074829\n-3.419663 3.630151 0.074829\n-0.185152 0.000000 -10.455901\nCr H C N O\n1 8 4 1 10\ndirect\n0.499763 0.499763 0.499894 Cr\n0.953507 0.725980 0.597890 H\n0.725980 0.953507 0.597890 H\n0.047609 0.274570 0.401275 H\n0.274570 0.047609 0.401275 H\n0.133729 0.133729 0.961729 H\n0.898647 0.898647 0.915987 H\n0.079362 0.847842 0.047378 H\n0.847842 0.079362 0.047378 H\n0.741102 0.526467 0.255245 C\n0.526467 0.741102 0.255245 C\n0.259082 0.473580 0.744785 C\n0.473580 0.259082 0.744785 C\n0.990932 0.990932 0.993644 N\n0.754487 0.392633 0.363183 O\n0.392633 0.754487 0.363183 O\n0.244922 0.607736 0.637082 O\n0.607736 0.244922 0.637082 O\n0.782737 0.782737 0.557976 O\n0.216372 0.216372 0.442648 O\n0.883574 0.493445 0.161254 O\n0.493445 0.883574 0.161254 O\n0.116719 0.503202 0.838970 O\n0.503202 0.116719 0.838970 O\n",
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"formula_full": "Cr1 H8 C4 N1 O10",
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"energy": -164.491728,
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{
"id": "mp-755477",
"created_at": "2022-09-04T14:47:27.016909Z",
"structure_string": "Li4 Mn4 P4 H4 O20\n1.0\n4.658568 -1.918434 4.551630\n2.573433 5.034151 4.616732\n-6.437752 -2.003074 4.860558\nLi Mn P H O\n4 4 4 4 20\ndirect\n0.742794 0.824284 0.181104 Li\n0.242776 0.824222 0.681187 Li\n0.257197 0.175692 0.818871 Li\n0.757172 0.175636 0.318961 Li\n0.999689 0.500243 0.499914 Mn\n0.499687 0.999847 0.499905 Mn\n0.500409 0.500209 0.000044 Mn\n0.999844 0.999932 0.000096 Mn\n0.287428 0.234563 0.149225 P\n0.787318 0.234482 0.649317 P\n0.712759 0.765459 0.850584 P\n0.212661 0.765379 0.350694 P\n0.876535 0.343960 0.140361 H\n0.376404 0.343998 0.640189 H\n0.123799 0.655864 0.859944 H\n0.623666 0.655914 0.359777 H\n0.717746 0.723358 0.401954 O\n0.217956 0.723344 0.902102 O\n0.281954 0.276728 0.597942 O\n0.782134 0.276712 0.098082 O\n0.080955 0.386404 0.241873 O\n0.581023 0.386316 0.741885 O\n0.919085 0.613717 0.758156 O\n0.419133 0.613640 0.258160 O\n0.662544 0.660081 0.989491 O\n0.162369 0.660026 0.489466 O\n0.337863 0.340082 0.010536 O\n0.837680 0.340008 0.510543 O\n0.239346 0.067374 0.050302 O\n0.739214 0.067384 0.550307 O\n0.760488 0.932706 0.949557 O\n0.260347 0.932697 0.449549 O\n0.497039 0.119788 0.260621 O\n0.996999 0.119784 0.760617 O\n0.503023 0.880080 0.739348 O\n0.002967 0.880087 0.239334 O\n",
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"formula_full": "Li4 Mn4 P4 H4 O20",
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},
{
"id": "mp-759528",
"created_at": "2022-09-04T14:47:26.953992Z",
"structure_string": "Li3 V3 Fe3 P6 H6 O30\n1.0\n-6.905450 0.000000 0.000000\n-0.075823 -7.483836 0.000000\n3.332674 1.760974 10.460811\nLi V Fe P H O\n3 3 3 6 6 30\ndirect\n0.250837 0.311586 0.158891 Li\n0.083492 0.353435 0.507092 Li\n0.749319 0.687987 0.839977 Li\n0.169187 0.333041 0.834372 V\n0.829031 0.664410 0.166414 V\n0.502417 0.000119 0.501061 V\n0.666052 0.331173 0.332734 Fe\n0.331006 0.672741 0.665885 Fe\n0.999438 0.998180 0.999393 Fe\n0.054973 0.073121 0.300250 P\n0.613293 0.258015 0.031079 P\n0.278777 0.592565 0.365110 P\n0.721436 0.406231 0.635683 P\n0.386873 0.740628 0.967480 P\n0.945606 0.924847 0.699637 P\n0.042691 0.669222 0.018581 H\n0.689647 0.998239 0.341201 H\n0.375678 0.336716 0.684809 H\n0.642617 0.666976 0.325760 H\n0.308803 0.002540 0.658422 H\n0.956677 0.329954 0.981407 H\n0.140697 0.079147 0.188225 O\n0.227790 0.088777 0.429498 O\n0.105573 0.579245 0.235857 O\n0.082178 0.100865 0.721548 O\n0.521361 0.269953 0.142488 O\n0.739236 0.091022 0.021021 O\n0.194123 0.584351 0.477343 O\n0.597357 0.084711 0.369813 O\n0.402155 0.422900 0.344832 O\n0.756260 0.429957 0.050502 O\n0.072784 0.255516 0.972137 O\n0.561829 0.746061 0.094512 O\n0.258732 0.410129 0.693904 O\n0.074756 0.759896 0.685818 O\n0.417340 0.764750 0.386649 O\n0.576242 0.237806 0.615616 O\n0.930494 0.242275 0.320422 O\n0.735626 0.581154 0.296918 O\n0.438991 0.254979 0.903654 O\n0.926626 0.743595 0.027216 O\n0.244571 0.568061 0.948133 O\n0.600424 0.577843 0.652281 O\n0.399604 0.915351 0.629070 O\n0.811981 0.396821 0.524284 O\n0.260559 0.907480 0.977910 O\n0.478199 0.725883 0.855577 O\n0.917336 0.900028 0.278487 O\n0.893274 0.419746 0.765565 O\n0.770770 0.920107 0.573022 O\n0.857964 0.921593 0.811643 O\n",
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"formula_full": "Li3 V3 Fe3 P6 H6 O30",
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}