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{
"id": "mp-1245215",
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"structure_string": "Al36 O18\n1.0\n5.605583 0.064038 -0.018773\n2.858849 4.931244 0.027185\n-0.141646 0.358814 50.173018\nAl O\n36 18\nSelective dynamics\ndirect\n0.492068 0.507948 0.001058 T T T Al\n0.992314 0.507576 0.001381 T T T Al\n0.492367 0.007719 0.001258 T T T Al\n0.162726 0.170450 0.048738 T T T Al\n0.163628 0.671100 0.048585 T T T Al\n0.663246 0.670335 0.048749 T T T Al\n0.664311 0.171439 0.048600 T T T Al\n0.333325 0.333350 0.095239 F F F Al\n0.333325 0.833350 0.095239 F F F Al\n0.833325 0.833350 0.095239 F F F Al\n0.833325 0.333350 0.095239 F F F Al\n0.999992 0.500017 0.142858 F F F Al\n0.499992 0.500017 0.142858 F F F Al\n0.499992 0.000017 0.142858 F F F Al\n0.999992 0.000017 0.142858 F F F Al\n0.177437 0.165990 0.188460 T T T Al\n0.673616 0.160473 0.189026 T T T Al\n0.677631 0.667830 0.188673 T T T Al\n0.173567 0.662641 0.189506 T T T Al\n0.853626 0.331445 0.232936 T T T Al\n0.356565 0.835838 0.233365 T T T Al\n0.359403 0.336526 0.239022 T T T Al\n0.859166 0.844007 0.241187 T T T Al\n0.953089 0.428234 0.281365 T T T Al\n0.508618 0.952835 0.293816 T T T Al\n0.430689 0.442046 0.309035 T T T Al\n0.977319 0.984540 0.324831 T T T Al\n0.254887 0.704178 0.368855 T T T Al\n0.789378 0.285973 0.381935 T T T Al\n0.647919 0.831395 0.385101 T T T Al\n0.220200 0.380731 0.416415 T T T Al\n0.193740 0.936450 0.430013 T T T Al\n0.090522 0.668003 0.475912 T T T Al\n0.500731 0.078667 0.477468 T T T Al\n0.816147 0.348055 0.486497 T T T Al\n0.992173 0.007870 0.001026 T T T Al\n0.338487 0.327779 0.279463 T T T O\n0.853443 0.799716 0.278310 T T T O\n0.624605 0.590738 0.300888 T T T O\n0.132141 0.100920 0.302280 T T T O\n0.621147 0.100042 0.321805 T T T O\n0.183470 0.631813 0.333372 T T T O\n0.027298 0.055908 0.358953 T T T O\n0.622412 0.592809 0.361572 T T T O\n0.017422 0.649618 0.389158 T T T O\n0.527532 0.193601 0.390178 T T T O\n0.403910 0.772637 0.401833 T T T O\n0.965328 0.259398 0.412370 T T T O\n0.167182 0.646107 0.439818 T T T O\n0.375541 0.098604 0.442780 T T T O\n0.864007 0.039347 0.471579 T T T O\n0.759849 0.686803 0.482275 T T T O\n0.443423 0.445300 0.487683 T T T O\n0.177641 0.187322 0.494087 T T T O\n",
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"spacegroup": 1
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{
"id": "mp-27687",
"created_at": "2022-09-04T14:48:19.160369Z",
"structure_string": "Li8 P56\n1.0\n-6.814890 6.814890 7.416174\n6.814890 -6.814890 7.416174\n6.814890 6.814890 -7.416174\nLi P\n8 56\ndirect\n0.118757 0.118757 0.737515 Li\n0.868757 0.631243 0.500000 Li\n0.131243 0.368757 0.500000 Li\n0.381243 0.381243 0.262485 Li\n0.631243 0.131243 0.762485 Li\n0.881243 0.618757 0.000000 Li\n0.618757 0.881243 0.000000 Li\n0.368757 0.868757 0.237515 Li\n0.793929 0.767734 0.382791 P\n0.517734 0.634944 0.473805 P\n0.161139 0.043929 0.526195 P\n0.865056 0.982266 0.526195 P\n0.456071 0.338861 0.473805 P\n0.384944 0.411139 0.617209 P\n0.732266 0.706071 0.617209 P\n0.088861 0.115056 0.382791 P\n0.956071 0.482266 0.117209 P\n0.232266 0.615056 0.026195 P\n0.588861 0.206071 0.973805 P\n0.884944 0.267734 0.973805 P\n0.293929 0.911139 0.026195 P\n0.365056 0.838861 0.882791 P\n0.017734 0.543929 0.882791 P\n0.661139 0.134944 0.117209 P\n0.582941 0.709931 0.246429 P\n0.459931 0.713501 0.626990 P\n0.086512 0.832941 0.373010 P\n0.786499 0.040069 0.373010 P\n0.667059 0.413488 0.626990 P\n0.463501 0.336512 0.753571 P\n0.790069 0.917059 0.753571 P\n0.163488 0.036499 0.246429 P\n0.167059 0.540069 0.253571 P\n0.290069 0.536499 0.873010 P\n0.663488 0.417059 0.126990 P\n0.963501 0.209931 0.126990 P\n0.082941 0.836512 0.873010 P\n0.286499 0.913488 0.746429 P\n0.959931 0.332941 0.746429 P\n0.586512 0.213501 0.253571 P\n0.717491 0.970614 0.594170 P\n0.720614 0.626445 0.753123 P\n0.873321 0.967491 0.246877 P\n0.873555 0.779386 0.246877 P\n0.532509 0.626679 0.753123 P\n0.376445 0.123321 0.405830 P\n0.529386 0.782509 0.405830 P\n0.376679 0.123555 0.594170 P\n0.032509 0.279386 0.905830 P\n0.029386 0.623555 0.746877 P\n0.876679 0.282509 0.253123 P\n0.876445 0.470614 0.253123 P\n0.217491 0.623321 0.746877 P\n0.373555 0.126679 0.094170 P\n0.220614 0.467491 0.094170 P\n0.373321 0.126445 0.905830 P\n0.625000 0.915130 0.790130 P\n0.665130 0.375000 0.790130 P\n0.584870 0.875000 0.209870 P\n0.125000 0.834870 0.209870 P\n0.125000 0.334870 0.709870 P\n0.084870 0.875000 0.709870 P\n0.165130 0.375000 0.290130 P\n0.625000 0.415130 0.290130 P\n",
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"elements": [
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"volume": 1377.7093396608302,
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"formula_full": "Li8 P56",
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"updated_at": "2021-11-28T01:39:07.663000Z",
"spacegroup": 142
},
{
"id": "mp-1093723",
"created_at": "2022-09-04T14:48:20.219905Z",
"structure_string": "La2 Ag1 Hg1\n1.0\n-6.148755 6.256911 8.953198\n6.148755 -6.256911 8.953198\n6.148755 6.256911 -8.953198\nLa Ag Hg\n2 1 1\ndirect\n0.000000 0.250190 0.250190 La\n0.000000 0.749810 0.749810 La\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Hg\n",
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"formula_full": "La2 Ag1 Hg1",
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{
"id": "mp-1097280",
"created_at": "2022-09-04T14:39:21.025001Z",
"structure_string": "Ti2 Mn1 Ga1\n1.0\n-5.028419 7.207045 9.505016\n5.028419 -7.207045 9.505016\n5.028419 7.207045 -9.505016\nTi Mn Ga\n2 1 1\ndirect\n0.000000 0.221130 0.221130 Ti\n0.000000 0.778870 0.778870 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Ga\n",
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{
"id": "mp-1219378",
"created_at": "2022-09-04T14:39:30.491343Z",
"structure_string": "Sm14 Ag51\n1.0\n6.476518 -11.217659 0.000000\n6.476518 11.217659 0.000000\n0.000000 0.000000 9.483138\nSm Ag\n14 51\ndirect\n0.337905 0.865936 0.500000 Sm\n0.134064 0.471969 0.500000 Sm\n0.528031 0.662095 0.500000 Sm\n0.995022 0.802059 0.500000 Sm\n0.197941 0.192962 0.500000 Sm\n0.807038 0.004978 0.500000 Sm\n0.938347 0.220312 0.000000 Sm\n0.779688 0.718035 0.000000 Sm\n0.281965 0.061653 0.000000 Sm\n0.383385 0.451665 0.000000 Sm\n0.548335 0.931720 0.000000 Sm\n0.068280 0.616615 0.000000 Sm\n0.666667 0.333333 0.306881 Sm\n0.666667 0.333333 0.693119 Sm\n0.289119 0.840090 0.153044 Ag\n0.159910 0.449029 0.153044 Ag\n0.550971 0.710881 0.153044 Ag\n0.046469 0.829746 0.152174 Ag\n0.170254 0.216723 0.152174 Ag\n0.783277 0.953531 0.152174 Ag\n0.046469 0.829746 0.847826 Ag\n0.170254 0.216723 0.847826 Ag\n0.783277 0.953531 0.847826 Ag\n0.289119 0.840090 0.846956 Ag\n0.159910 0.449029 0.846956 Ag\n0.550971 0.710881 0.846956 Ag\n0.845536 0.274833 0.500000 Ag\n0.725167 0.570703 0.500000 Ag\n0.429297 0.154464 0.500000 Ag\n0.487530 0.392684 0.500000 Ag\n0.607316 0.094846 0.500000 Ag\n0.905154 0.512470 0.500000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.999752 0.228127 0.331599 Ag\n0.771873 0.771625 0.331599 Ag\n0.228375 0.000248 0.331599 Ag\n0.332575 0.438689 0.332491 Ag\n0.561311 0.893887 0.332491 Ag\n0.106113 0.667425 0.332491 Ag\n0.332575 0.438689 0.667509 Ag\n0.561311 0.893887 0.667509 Ag\n0.106113 0.667425 0.667509 Ag\n0.999752 0.228127 0.668401 Ag\n0.771873 0.771625 0.668401 Ag\n0.228375 0.000248 0.668401 Ag\n0.742415 0.139831 0.239744 Ag\n0.860169 0.602584 0.239744 Ag\n0.397416 0.257585 0.239744 Ag\n0.592180 0.523916 0.233826 Ag\n0.476084 0.068264 0.233826 Ag\n0.931736 0.407820 0.233826 Ag\n0.592180 0.523916 0.766174 Ag\n0.476084 0.068264 0.766174 Ag\n0.931736 0.407820 0.766174 Ag\n0.742415 0.139831 0.760256 Ag\n0.860169 0.602584 0.760256 Ag\n0.397416 0.257585 0.760256 Ag\n0.333333 0.666667 0.300219 Ag\n0.000000 0.000000 0.299425 Ag\n0.000000 0.000000 0.700575 Ag\n0.333333 0.666667 0.699781 Ag\n0.648000 0.199145 0.000000 Ag\n0.800855 0.448854 0.000000 Ag\n0.551146 0.352000 0.000000 Ag\n",
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{
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"structure_string": "Y2 Tl1 Cu1\n1.0\n-5.830877 5.846635 10.105070\n5.830877 -5.846635 10.105070\n5.830877 5.846635 -10.105070\nY Tl Cu\n2 1 1\ndirect\n0.000000 0.240279 0.240279 Y\n0.000000 0.759721 0.759721 Y\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cu\n",
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{
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"structure_string": "K12 Cu4 P8 S28\n1.0\n6.763115 0.000000 0.000000\n0.000000 13.411860 0.000000\n0.000000 2.293236 15.192396\nK Cu P S\n12 4 8 28\ndirect\n0.220672 0.903520 0.472523 K\n0.779328 0.096480 0.527477 K\n0.760454 0.816698 0.300908 K\n0.260454 0.683302 0.699092 K\n0.348875 0.842812 0.071811 K\n0.279328 0.403520 0.472523 K\n0.848875 0.657188 0.928189 K\n0.651125 0.157188 0.928189 K\n0.239546 0.183302 0.699092 K\n0.720672 0.596480 0.527477 K\n0.151125 0.342812 0.071811 K\n0.739546 0.316698 0.300908 K\n0.480193 0.433771 0.803609 Cu\n0.980193 0.066229 0.196391 Cu\n0.519807 0.566229 0.196391 Cu\n0.019807 0.933771 0.803609 Cu\n0.740062 0.331604 0.646453 P\n0.999553 0.386045 0.837389 P\n0.500447 0.886045 0.837389 P\n0.499553 0.113955 0.162611 P\n0.240062 0.168396 0.353547 P\n0.759938 0.831604 0.646453 P\n0.259938 0.668396 0.353547 P\n0.000447 0.613955 0.162611 P\n0.517805 0.913178 0.693861 S\n0.193835 0.647173 0.484171 S\n0.482195 0.086822 0.306139 S\n0.735870 0.416989 0.894395 S\n0.235870 0.083011 0.105605 S\n0.736400 0.187630 0.705406 S\n0.980444 0.093367 0.335302 S\n0.806165 0.352827 0.515829 S\n0.306165 0.147173 0.484171 S\n0.519556 0.593367 0.335302 S\n0.263600 0.812370 0.294594 S\n0.600556 0.252655 0.117493 S\n0.797805 0.505536 0.141397 S\n0.702195 0.005536 0.141397 S\n0.899444 0.752655 0.117493 S\n0.264130 0.583011 0.105605 S\n0.236400 0.312370 0.294594 S\n0.399444 0.747345 0.882507 S\n0.100556 0.247345 0.882507 S\n0.017805 0.586822 0.306139 S\n0.763600 0.687630 0.705406 S\n0.480444 0.406633 0.664698 S\n0.764130 0.916989 0.894395 S\n0.982195 0.413178 0.693861 S\n0.019556 0.906633 0.664698 S\n0.202195 0.494464 0.858603 S\n0.693835 0.852827 0.515829 S\n0.297805 0.994464 0.858603 S\n",
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{
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"id": "mp-644827",
"created_at": "2022-09-04T14:45:59.131550Z",
"structure_string": "Te4 P4 Cl36\n1.0\n-6.244019 6.279027 8.790836\n6.244019 -6.279027 8.790836\n6.244019 6.279027 -8.790836\nTe P Cl\n4 4 36\ndirect\n0.751060 0.845864 0.096924 Te\n0.175521 0.720341 0.395863 Te\n0.251060 0.154136 0.905195 Te\n0.675521 0.279659 0.455180 Te\n0.204604 0.731571 0.956105 P\n0.704604 0.748499 0.473034 P\n0.224534 0.268429 0.473034 P\n0.724534 0.251501 0.956105 P\n0.828375 0.433464 0.471022 Cl\n0.074177 0.555106 0.129283 Cl\n0.237443 0.347011 0.084454 Cl\n0.879829 0.226244 0.955625 Cl\n0.537558 0.142647 0.471022 Cl\n0.152763 0.691010 0.759727 Cl\n0.235930 0.117407 0.483432 Cl\n0.848214 0.369210 0.717423 Cl\n0.480930 0.175964 0.156894 Cl\n0.366025 0.882593 0.118523 Cl\n0.229382 0.575797 0.955625 Cl\n0.652763 0.893036 0.461753 Cl\n0.273618 0.924829 0.698448 Cl\n0.328375 0.857353 0.394911 Cl\n0.891277 0.980831 0.082396 Cl\n0.980930 0.824036 0.304966 Cl\n0.729382 0.773756 0.653585 Cl\n0.561468 0.867361 0.928830 Cl\n0.379829 0.424203 0.653585 Cl\n0.061468 0.132639 0.694107 Cl\n0.735930 0.252498 0.118523 Cl\n0.066344 0.772792 0.986847 Cl\n0.348214 0.630790 0.479004 Cl\n0.101565 0.019169 0.910446 Cl\n0.566344 0.579497 0.293552 Cl\n0.391277 0.308881 0.910446 Cl\n0.601565 0.691119 0.082396 Cl\n0.773618 0.075171 0.348789 Cl\n0.568717 0.106964 0.759727 Cl\n0.714055 0.420503 0.986847 Cl\n0.866025 0.747502 0.483432 Cl\n0.068717 0.308990 0.461753 Cl\n0.037558 0.566536 0.394911 Cl\n0.737443 0.652989 0.890432 Cl\n0.574177 0.444894 0.519071 Cl\n0.214055 0.227208 0.293552 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Te",
"P",
"Cl"
],
"chemical_system": "Cl-P-Te",
"density": 2.301297829758942,
"density_atomic": 0.03191581512207064,
"volume": 1378.6268604361237,
"volume_molar": 18.868829566052753,
"formula_full": "Te4 P4 Cl36",
"formula_reduced": "TePCl9",
"formula_anonymous": "ABC9",
"energy": -150.14709275,
"energy_per_atom": -3.412433926136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.04309275,
"band_gap": 1.7973,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.879000Z",
"spacegroup": 46
}
]
}