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{
"id": "mp-18156",
"created_at": "2022-09-04T14:46:20.657545Z",
"structure_string": "K4 Ba4 P4 Se16\n1.0\n7.120185 0.000000 0.000000\n0.000000 10.315864 0.000000\n0.000000 0.000000 12.714523\nK Ba P Se\n4 4 4 16\ndirect\n0.250000 0.333376 0.130418 K\n0.750000 0.666624 0.869582 K\n0.750000 0.833376 0.369582 K\n0.250000 0.166624 0.630418 K\n0.250000 0.619326 0.642091 Ba\n0.750000 0.380674 0.357909 Ba\n0.750000 0.119326 0.857909 Ba\n0.250000 0.880674 0.142091 Ba\n0.250000 0.604351 0.326460 P\n0.750000 0.395649 0.673540 P\n0.750000 0.104351 0.173540 P\n0.250000 0.895649 0.826460 P\n0.250000 0.075695 0.923780 Se\n0.750000 0.924305 0.076220 Se\n0.750000 0.575695 0.576220 Se\n0.250000 0.424305 0.423780 Se\n0.250000 0.786790 0.419493 Se\n0.750000 0.213210 0.580507 Se\n0.750000 0.286790 0.080507 Se\n0.250000 0.713210 0.919493 Se\n0.001359 0.105974 0.277029 Se\n0.501359 0.894026 0.722971 Se\n0.998641 0.605974 0.222971 Se\n0.498641 0.394026 0.777029 Se\n0.998641 0.894026 0.722971 Se\n0.498641 0.105974 0.277029 Se\n0.001359 0.394026 0.777029 Se\n0.501359 0.605974 0.222971 Se\n",
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{
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"structure_string": "Hf54 Re24 S6\n1.0\n6.052496 -10.483231 0.000000\n6.052496 10.483231 0.000000\n0.000000 0.000000 14.825832\nHf Re S\n54 24 6\ndirect\n0.546484 0.701466 0.649267 Hf\n0.213150 0.034800 0.982600 Hf\n0.879817 0.368133 0.315933 Hf\n0.684067 0.563884 0.511684 Hf\n0.350733 0.897217 0.845017 Hf\n0.017400 0.230550 0.178351 Hf\n0.821649 0.839049 0.786850 Hf\n0.488316 0.172383 0.120183 Hf\n0.154983 0.505716 0.453516 Hf\n0.453516 0.298534 0.350733 Hf\n0.120183 0.631867 0.684067 Hf\n0.786850 0.965200 0.017400 Hf\n0.315933 0.436116 0.488316 Hf\n0.982600 0.769450 0.821649 Hf\n0.649267 0.102783 0.154983 Hf\n0.178351 0.160951 0.213150 Hf\n0.845017 0.494284 0.546484 Hf\n0.511684 0.827617 0.879817 Hf\n0.321649 0.034800 0.482600 Hf\n0.988316 0.368133 0.815933 Hf\n0.654983 0.701466 0.149267 Hf\n0.184067 0.172383 0.620183 Hf\n0.850733 0.505716 0.953516 Hf\n0.517400 0.839049 0.286850 Hf\n0.046484 0.897217 0.345017 Hf\n0.713150 0.230550 0.678351 Hf\n0.379817 0.563884 0.011684 Hf\n0.678351 0.965200 0.517400 Hf\n0.345017 0.298534 0.850733 Hf\n0.011684 0.631867 0.184067 Hf\n0.815933 0.827617 0.379817 Hf\n0.482600 0.160951 0.713150 Hf\n0.149267 0.494284 0.046484 Hf\n0.953516 0.102783 0.654983 Hf\n0.620183 0.436116 0.988316 Hf\n0.286850 0.769450 0.321649 Hf\n0.959364 0.833333 0.583333 Hf\n0.626031 0.166667 0.916667 Hf\n0.292698 0.500000 0.250000 Hf\n0.083333 0.709364 0.459364 Hf\n0.750000 0.042698 0.792698 Hf\n0.416667 0.376031 0.126031 Hf\n0.207302 0.957302 0.707302 Hf\n0.873969 0.290636 0.040636 Hf\n0.540636 0.623969 0.373969 Hf\n0.040636 0.166667 0.416667 Hf\n0.707302 0.500000 0.750000 Hf\n0.373969 0.833333 0.083333 Hf\n0.916667 0.290636 0.540636 Hf\n0.583333 0.623969 0.873969 Hf\n0.250000 0.957302 0.207302 Hf\n0.792698 0.042698 0.292698 Hf\n0.459364 0.376031 0.626031 Hf\n0.126031 0.709364 0.959364 Hf\n0.306786 0.833333 0.583333 Re\n0.973453 0.166667 0.916667 Re\n0.640119 0.500000 0.250000 Re\n0.083333 0.056786 0.806786 Re\n0.750000 0.390119 0.140119 Re\n0.416667 0.723453 0.473453 Re\n0.859881 0.609881 0.359881 Re\n0.526547 0.943214 0.693214 Re\n0.193214 0.276547 0.026547 Re\n0.693214 0.166667 0.416667 Re\n0.359881 0.500000 0.750000 Re\n0.026547 0.833333 0.083333 Re\n0.916667 0.943214 0.193214 Re\n0.583333 0.276547 0.526547 Re\n0.250000 0.609881 0.859881 Re\n0.140119 0.390119 0.640119 Re\n0.806786 0.723453 0.973453 Re\n0.473453 0.056786 0.306786 Re\n0.000000 0.000000 0.000000 Re\n0.666667 0.333333 0.333333 Re\n0.333333 0.666667 0.666667 Re\n0.833333 0.666667 0.166667 Re\n0.500000 0.000000 0.500000 Re\n0.166667 0.333333 0.833333 Re\n0.750000 0.833333 0.583333 S\n0.416667 0.166667 0.916667 S\n0.083333 0.500000 0.250000 S\n0.250000 0.166667 0.416667 S\n0.916667 0.500000 0.750000 S\n0.583333 0.833333 0.083333 S\n",
"nsites": 84,
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"elements": [
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"Re",
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],
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"formula_full": "Hf54 Re24 S6",
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"energy": -826.7085093100001,
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{
"id": "mp-1038036",
"created_at": "2022-09-04T14:46:20.664427Z",
"structure_string": "Rb1 Mg30 Mn1 O32\n1.0\n8.600720 0.000000 0.000000\n0.000000 8.600720 0.000000\n0.000000 0.000000 8.674261\nRb Mg Mn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249881 0.249881 0.000000 Mg\n0.249881 0.750119 0.000000 Mg\n0.750119 0.249881 0.000000 Mg\n0.750119 0.750119 0.000000 Mg\n0.250785 0.250785 0.500000 Mg\n0.250785 0.749216 0.500000 Mg\n0.749216 0.250785 0.500000 Mg\n0.749216 0.749216 0.500000 Mg\n0.000000 0.250141 0.254456 Mg\n0.000000 0.749859 0.254456 Mg\n0.500000 0.247794 0.253942 Mg\n0.500000 0.752206 0.253942 Mg\n0.000000 0.250141 0.745544 Mg\n0.000000 0.749859 0.745544 Mg\n0.500000 0.247794 0.746058 Mg\n0.500000 0.752206 0.746058 Mg\n0.250141 0.000000 0.254456 Mg\n0.247794 0.500000 0.253942 Mg\n0.749859 0.000000 0.254456 Mg\n0.752206 0.500000 0.253942 Mg\n0.250141 0.000000 0.745544 Mg\n0.247794 0.500000 0.746058 Mg\n0.749859 0.000000 0.745544 Mg\n0.752206 0.500000 0.746058 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.258094 O\n0.000000 0.500000 0.253388 O\n0.500000 0.000000 0.253388 O\n0.500000 0.500000 0.278936 O\n0.000000 0.000000 0.741906 O\n0.000000 0.500000 0.746612 O\n0.500000 0.000000 0.746612 O\n0.500000 0.500000 0.721064 O\n0.249455 0.249455 0.248618 O\n0.249455 0.750545 0.248618 O\n0.750545 0.249455 0.248618 O\n0.750545 0.750545 0.248618 O\n0.249455 0.249455 0.751382 O\n0.249455 0.750545 0.751382 O\n0.750545 0.249455 0.751382 O\n0.750545 0.750545 0.751382 O\n0.000000 0.233378 0.000000 O\n0.000000 0.766622 0.000000 O\n0.500000 0.219684 0.000000 O\n0.500000 0.780316 0.000000 O\n0.000000 0.249302 0.500000 O\n0.000000 0.750698 0.500000 O\n0.500000 0.243960 0.500000 O\n0.500000 0.756040 0.500000 O\n0.233378 0.000000 0.000000 O\n0.219684 0.500000 0.000000 O\n0.766622 0.000000 0.000000 O\n0.780316 0.500000 0.000000 O\n0.249302 0.000000 0.500000 O\n0.243960 0.500000 0.500000 O\n0.750698 0.000000 0.500000 O\n0.756040 0.500000 0.500000 O\n",
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"volume": 641.655770104961,
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"formula_full": "Rb1 Mg30 Mn1 O32",
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"energy": -402.09066097,
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{
"id": "mp-999471",
"created_at": "2022-09-04T14:46:20.675683Z",
"structure_string": "Na1 Nd1 Se2\n1.0\n7.163854 -2.140148 0.000000\n7.163854 2.140148 0.000000\n6.524501 0.000000 3.651291\nNa Nd Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.745088 0.745088 0.745088 Se\n0.254912 0.254912 0.254912 Se\n",
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{
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"structure_string": "Li2 Pr2 S4 O16\n1.0\n7.768612 0.000000 0.000000\n0.000000 7.764371 0.000000\n0.000000 0.000000 6.205643\nLi Pr S O\n2 2 4 16\ndirect\n0.500000 0.500000 0.008767 Li\n0.000000 0.000000 0.508767 Li\n0.500000 0.500000 0.508771 Pr\n0.000000 0.000000 0.008771 Pr\n0.779744 0.220066 0.508747 S\n0.220256 0.779934 0.508747 S\n0.720256 0.720066 0.008747 S\n0.279744 0.279934 0.008747 S\n0.798421 0.397921 0.590855 O\n0.201579 0.602079 0.590855 O\n0.701579 0.897921 0.090856 O\n0.298421 0.102079 0.090856 O\n0.821755 0.092358 0.685587 O\n0.178245 0.907642 0.685587 O\n0.678245 0.592358 0.185587 O\n0.321755 0.407642 0.185587 O\n0.601946 0.201428 0.426702 O\n0.398054 0.798573 0.426702 O\n0.898054 0.701427 0.926702 O\n0.101946 0.298573 0.926702 O\n0.907355 0.178074 0.331839 O\n0.092645 0.821926 0.331839 O\n0.592645 0.678074 0.831839 O\n0.407355 0.321926 0.831839 O\n",
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{
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.444343 7.678004 0.000000\n-1.444343 7.678004 0.000000\n0.000000 3.125537 10.018253\nLi Mn Co O\n7 4 1 12\ndirect\n0.498815 0.498815 0.254635 Li\n0.497621 0.497621 0.747224 Li\n0.825759 0.825759 0.440969 Li\n0.831355 0.831355 0.900383 Li\n0.172902 0.172902 0.064974 Li\n0.168718 0.168718 0.585564 Li\n0.335138 0.335138 0.668806 Li\n0.005489 0.005489 0.994533 Mn\n0.991740 0.991740 0.513881 Mn\n0.333398 0.333398 0.162108 Mn\n0.663331 0.663331 0.339660 Mn\n0.683401 0.683401 0.807614 Co\n0.572234 0.572234 0.047220 O\n0.570294 0.570294 0.543919 O\n0.915670 0.915670 0.186313 O\n0.923498 0.923498 0.688103 O\n0.247348 0.247348 0.873819 O\n0.241240 0.241240 0.374203 O\n0.424579 0.424579 0.459980 O\n0.431410 0.431410 0.955777 O\n0.741824 0.741824 0.633140 O\n0.757208 0.757208 0.127423 O\n0.083070 0.083070 0.312272 O\n0.083946 0.083946 0.817478 O\n",
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{
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"structure_string": "Mn1 Cr1 Se1 S1\n1.0\n5.973266 -1.856494 0.000000\n5.973266 1.856494 0.000000\n5.396267 0.000000 3.163349\nMn Cr Se S\n1 1 1 1\ndirect\n0.488559 0.488559 0.488559 Mn\n0.008760 0.008760 0.008760 Cr\n0.254131 0.254131 0.254131 Se\n0.748550 0.748550 0.748550 S\n",
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{
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"structure_string": "La4 Mg1 Ga2 Fe2 O12\n1.0\n-5.477139 0.822770 0.057041\n0.059202 -0.057068 -5.786099\n1.060263 -9.946154 -0.042328\nLa Mg Ga Fe O\n4 1 2 2 12\ndirect\n0.609632 0.512809 0.678354 La\n0.092474 0.982327 0.693980 La\n0.495073 0.509292 0.292634 La\n0.979935 0.022951 0.308485 La\n0.282937 0.457089 0.910826 Mg\n0.862509 0.570771 0.072649 Ga\n0.536839 0.998527 0.492218 Ga\n0.045934 0.500485 0.495466 Fe\n0.368643 0.965952 0.073616 Fe\n0.655314 0.907782 0.688315 O\n0.137648 0.574080 0.719688 O\n0.400923 0.095753 0.270593 O\n0.894455 0.404294 0.241882 O\n0.763910 0.274774 0.508223 O\n0.202049 0.127825 0.908514 O\n0.195306 0.623131 0.066056 O\n0.793605 0.785592 0.452218 O\n0.306564 0.715062 0.448598 O\n0.702642 0.814944 0.134027 O\n0.646323 0.467545 0.914037 O\n0.277286 0.200920 0.529622 O\n",
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